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Showing NP-Card for tetrahydrothiophene (NP0334861)

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Record Information
Version2.0
Created at2024-09-10 22:49:33 UTC
Updated at2024-09-10 22:49:33 UTC
NP-MRD IDNP0334861
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetrahydrothiophene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334861 (tetrahydrothiophene)

Structure #1
  Mrv0541 02241207352D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for NP0334861 (tetrahydrothiophene)

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3D SDF for NP0334861 (tetrahydrothiophene)
Structure #1
  Mrv0541 02241207352D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCSC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2

> <INCHI_KEY>
RAOIDOHSFRTOEL-UHFFFAOYSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.057671281307611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiolane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.4218210396666666

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.531100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrothiophene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334861 (tetrahydrothiophene)
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PDB for NP0334861 (tetrahydrothiophene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END

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3D PDB for NP0334861 (tetrahydrothiophene)
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SMILES for NP0334861 (tetrahydrothiophene)
C1CCSC1
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INCHI for NP0334861 (tetrahydrothiophene)
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
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Synonyms
ValueSource
Tetramethylene sulfideChEBI
ThiacyclopentaneChEBI
ThiolanChEBI
ThiophaneChEBI
Tetramethylene sulphideGenerator
THT, ThiopheneMeSH
Chemical FormulaC4H8S
Average Mass88.1710 Da
Monoisotopic Mass88.03467 Da
IUPAC Namethiolane
Traditional Nametetrahydrothiophene
CAS Registry NumberNot Available
SMILES
C1CCSC1
InChI Identifier
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
InChI KeyRAOIDOHSFRTOEL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiolanes  
Sub ClassNot Available
Direct ParentThiolanes  
Alternative Parents
Substituents
  • Thiolane
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP1.78ALOGPS
logP1.42ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.53 m³·mol⁻¹ChemAxon
Polarizability10.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029635  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetrahydrothiophene  
METLIN IDNot Available
PubChem Compound1127  
PDB IDNot Available
ChEBI ID48458  
Good Scents IDNot Available
References
General ReferencesNot Available