NP-MRD: Showing NP-Card for 1-isothiocyanato-7-(methylsulfanyl)heptane (NP0330298)

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Record Information

Version

2.0

Created at

2022-09-12 15:30:19 UTC

Updated at

2022-09-12 15:30:20 UTC

NP-MRD ID

NP0330298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-isothiocyanato-7-(methylsulfanyl)heptane

Description

1-Isothiocyanato-7-(methylthio)heptane, also known as 7-(methylthio)heptyl isothiocyanate, belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-7-(methylthio)heptane is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Isothiocyanato-7-(methylthio)heptane has been detected, but not quantified in, brassicas. 1-isothiocyanato-7-(methylsulfanyl)heptane is found in Nasturtium officinale. This could make 1-isothiocyanato-7-(methylthio)heptane a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.2987    1.1995   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -0.0487    1.1291 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.4934    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.1653   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -1.6042   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.4454   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.0522   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -0.1013   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.6677    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    1.5036    0.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    2.7338    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    4.3305    0.8607 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    0.7298   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.0188    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    1.6371   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -1.1721    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.4313    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -2.0753   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.5161   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -2.3764    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.0784   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    0.3102   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.0475    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.6255   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -1.7718   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -0.7397   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    0.5685   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    1.2572    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.0748    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.263   4.001   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       1.595   5.541   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      14.932   4.001   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   12                                                       
CONECT    9   10   11                                                       
CONECT   10    7    9                                                       
CONECT   11    9                                                            
CONECT   12    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Value	Source
7-(Methylthio)heptyl isothiocyanate	HMDB
1-Isothiocyanato-7-(methylsulphanyl)heptane	Generator

Chemical Formula

C₉H₁₇NS₂

Average Mass

203.3680 Da

Monoisotopic Mass

203.08024 Da

IUPAC Name

1-isothiocyanato-7-(methylsulfanyl)heptane

Traditional Name

1-isothiocyanato-7-(methylsulfanyl)heptane

CAS Registry Number

Not Available

SMILES

CSCCCCCCCN=C=S

InChI Identifier

InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3

InChI Key

LDIRGNDMTOGVRB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nasturtium officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Isothiocyanates

Sub Class

Not Available

Direct Parent

Isothiocyanates

Alternative Parents

Substituents

Isothiocyanate
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.44	ALOGPS
logP	3.93	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.61 m³·mol⁻¹	ChemAxon
Polarizability	24.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038440

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017798

KNApSAcK ID

Not Available

Chemspider ID

8300665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10125146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-isothiocyanato-7-(methylsulfanyl)heptane (NP0330298)

MOL for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

3D MOL for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

3D SDF for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

3D-SDF for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

PDB for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

3D PDB for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

SMILES for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

INCHI for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

Structure for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)

3D Structure for NP0330298 (1-isothiocyanato-7-(methylsulfanyl)heptane)