NP-MRD: Showing NP-Card for Dimethyl pentasulfide (NP0006803)

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Record Information

Version

2.0

Created at

2020-12-09 03:44:02 UTC

Updated at

2021-07-15 16:55:50 UTC

NP-MRD ID

NP0006803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dimethyl pentasulfide

Provided By

NPAtlas

Description

Dimethyl pentasulfide belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl pentasulfide is found in Streptomyces. Dimethyl pentasulfide was first documented in 2019 (PMID: 31679303). Based on a literature review very few articles have been published on Dimethyl pentasulfide (PMID: 33134677).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.014   0.136   0.056  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.505  -0.862  -0.071  0.00  0.00           S+0
HETATM    3  S   UNK     0      -0.911   0.305   0.717  0.00  0.00           S+0
HETATM    4  S   UNK     0      -0.069   1.414  -0.870  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.467   0.312  -1.754  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.366   0.535  -1.015  0.00  0.00           S+0
HETATM    7  C   UNK     0       3.859  -0.539   0.329  0.00  0.00           C+0
HETATM    8  H   UNK     0      -3.791   1.230   0.099  0.00  0.00           H+0
HETATM    9  H   UNK     0      -4.710  -0.091  -0.793  0.00  0.00           H+0
HETATM   10  H   UNK     0      -4.482  -0.131   1.040  0.00  0.00           H+0
HETATM   11  H   UNK     0       3.270  -0.229   1.240  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.609  -1.616   0.147  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.912  -0.466   0.603  0.00  0.00           H+0
CONECT    1    2    8    9   10                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11   12   13                                             
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Dimethyl pentasulphide	Generator

Chemical Formula

C₂H₆S₅

Average Mass

190.3940 Da

Monoisotopic Mass

189.90730 Da

IUPAC Name

dimethylpentasulfane

Traditional Name

dimethylpentasulfane

CAS Registry Number

Not Available

SMILES

CSSSSSC

InChI Identifier

InChI=1S/C2H6S5/c1-3-5-7-6-4-2/h1-2H3

InChI Key

HFHOSCCMQJJVKR-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Streptomyces	NPAtlas	17193176

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfenyl compounds

Sub Class

Not Available

Direct Parent

Sulfenyl compounds

Alternative Parents

Not Available

Substituents

Not Available

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	1.45	ALOGPS
logP	3.13	ChemAxon
logS	-2.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.41 m³·mol⁻¹	ChemAxon
Polarizability	18.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001471

HMDB ID

HMDB0302186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003590

KNApSAcK ID

Not Available

Chemspider ID

73788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Warnakula IK, Ebrahimpour A, Li SY, Gaspe Ralalage RD, Hewa-Rahinduwage CC, Kiss M, Rios CT, Kelley KD, Whiteman AC, Thompson DE, Rockwood GA, Petrikovics I: Evaluation of the Long-Term Storage Stability of the Cyanide Antidote: Dimethyl Trisulfide and Degradation Product Identification. ACS Omega. 2020 Oct 14;5(42):27171-27179. doi: 10.1021/acsomega.0c03208. eCollection 2020 Oct 27. [PubMed:33134677 ]
Costa LMAS, Sousa MAC, Souza TP, Duarte WF, Zied DC, Rinker DL, Souza Dias E: HS-SPME/GC-MS Assisted Analysis of Volatile Constituents in Different Strains of Shiitake Culinary- Medicinal Mushroom, Lentinus edodes (Agaricomycetes). Int J Med Mushrooms. 2019;21(7):693-702. doi: 10.1615/IntJMedMushrooms.2019031167. [PubMed:31679303 ]

Showing NP-Card for Dimethyl pentasulfide (NP0006803)

MOL for NP0006803 (Dimethyl pentasulfide)

3D MOL for NP0006803 (Dimethyl pentasulfide)

3D SDF for NP0006803 (Dimethyl pentasulfide)

3D-SDF for NP0006803 (Dimethyl pentasulfide)

PDB for NP0006803 (Dimethyl pentasulfide)

3D PDB for NP0006803 (Dimethyl pentasulfide)

SMILES for NP0006803 (Dimethyl pentasulfide)

INCHI for NP0006803 (Dimethyl pentasulfide)

Structure for NP0006803 (Dimethyl pentasulfide)

3D Structure for NP0006803 (Dimethyl pentasulfide)