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Showing NP-Card for (1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene (NP0160664)

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Record Information
Version2.0
Created at2022-09-02 18:40:00 UTC
Updated at2022-09-02 18:40:01 UTC
NP-MRD IDNP0160664
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene
DescriptionZINC29466073 belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). (1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene is found in Raphanus sativus. Based on a literature review very few articles have been published on ZINC29466073.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)


  Mrv1652309022220402D          

 10  9  0  0  1  0            999 V2000
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
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3D MOL for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)

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3D SDF for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)

  Mrv1652309022220402D          

 10  9  0  0  1  0            999 V2000
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0160664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@+]([O-])\C=C\CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+/t10-/m0/s1

> <INCHI_KEY>
QKGJFQMGPDVOQE-GFAPAMAISA-N

> <FORMULA>
C6H9NOS2

> <MOLECULAR_WEIGHT>
175.26

> <EXACT_MASS>
175.012556262

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.120839266153766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-4-isothiocyanato-1-[(S)-methanesulfinyl]but-1-ene

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.307234390666667

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.795372571421226

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
49.6986

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-4-isothiocyanato-1-[(S)-methanesulfinyl]but-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)
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PDB for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.620  -5.335   0.000  0.00  0.00           S+1
HETATM    3  O   UNK     0       6.160  -5.335   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.540  -0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)
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SMILES for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)
C[S@+]([O-])\C=C\CCN=C=S
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INCHI for NP0160664 ((1e)-4-isothiocyanato-1-[(s)-methanesulfinyl]but-1-ene)
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+/t10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H9NOS2
Average Mass175.2600 Da
Monoisotopic Mass175.01256 Da
IUPAC Name(1E)-4-isothiocyanato-1-[(S)-methanesulfinyl]but-1-ene
Traditional Name(1E)-4-isothiocyanato-1-[(S)-methanesulfinyl]but-1-ene
CAS Registry NumberNot Available
SMILES
C[S@+]([O-])\C=C\CCN=C=S
InChI Identifier
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+/t10-/m0/s1
InChI KeyQKGJFQMGPDVOQE-GFAPAMAISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Raphanus sativusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Isothiocyanate
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfinyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.62ALOGPS
logP0.31ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.7 m³·mol⁻¹ChemAxon
Polarizability18.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID82827396  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124389422  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]