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Showing NP-Card for (2e)-but-2-enethioic s-acid (NP0276320)

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Record Information
Version2.0
Created at2022-09-09 00:22:32 UTC
Updated at2022-09-09 00:22:32 UTC
NP-MRD IDNP0276320
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-but-2-enethioic s-acid
Description2-Butenethioic acid, also known as 2-butenethioate, belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group). (2e)-but-2-enethioic s-acid is found in Streptomyces lincolnensis. Based on a literature review very few articles have been published on 2-Butenethioic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0276320 ((2e)-but-2-enethioic s-acid)


  Mrv1652309092202222D          

  6  5  0  0  0  0            999 V2000
    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 C   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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0276320 ((2e)-but-2-enethioic s-acid)

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3D SDF for NP0276320 ((2e)-but-2-enethioic s-acid)

  Mrv1652309092202222D          

  6  5  0  0  0  0            999 V2000
    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 C   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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6OS/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

> <INCHI_KEY>
YTTALSLGBLXCOB-NSCUHMNNSA-N

> <FORMULA>
C4H6OS

> <MOLECULAR_WEIGHT>
102.15

> <EXACT_MASS>
102.013935987

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.583404720535846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enethioic S-acid

> <JCHEM_LOGP>
1.4330966403333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.378700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-but-2-enethioic S-acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0276320 ((2e)-but-2-enethioic s-acid)
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PDB for NP0276320 ((2e)-but-2-enethioic s-acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0276320 ((2e)-but-2-enethioic s-acid)
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SMILES for NP0276320 ((2e)-but-2-enethioic s-acid)
C\C=C\C(S)=O
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INCHI for NP0276320 ((2e)-but-2-enethioic s-acid)
InChI=1S/C4H6OS/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
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View in JSmol
Synonyms
ValueSource
2-ButenethioateGenerator
Chemical FormulaC4H6OS
Average Mass102.1500 Da
Monoisotopic Mass102.01394 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C=C\C(S)=O
InChI Identifier
InChI=1S/C4H6OS/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChI KeyYTTALSLGBLXCOB-NSCUHMNNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces lincolnensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarbothioic S-acids  
Sub ClassNot Available
Direct ParentCarbothioic S-acids  
Alternative Parents
Substituents
  • Carbothioic s-acid
    • 

  • Carbodithioic acid
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13649192  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6197972  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]