3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene

C12H18S — CID 13429924

IUPAC3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESC1=CC2CC1SC2C1CCCCC1
InChIInChI=1S/C12H18S/c1-2-4-9(5-3-1)12-10-6-7-11(8-10)13-12/h6-7,9-12H,1-5,8H2
InChIKeyJOLCYAVFLNHMQU-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.63
Rot. Bonds1

About 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene

3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 13429924) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID13429924
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESC1=CC2CC1SC2C1CCCCC1
InChIInChI=1S/C12H18S/c1-2-4-9(5-3-1)12-10-6-7-11(8-10)13-12/h6-7,9-12H,1-5,8H2
InChIKeyJOLCYAVFLNHMQU-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(4aH)-Naphthalenone, 3,4,5,6,7,8-hexahydro-, dithiaethylene acetal
CID 607700
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
3-Tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110952
(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110953
3-Thiabicyclo[8,2,1]tridec-5-ene
CID 129779996
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
CID 134925316
(1S,3S,4R)-3-propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 134926041

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 13429924) is 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene is C1=CC2CC1SC2C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is JOLCYAVFLNHMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-2-4-9(5-3-1)12-10-6-7-11(8-10)13-12/h6-7,9-12H,1-5,8H2.
What are the key properties of 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene?
3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 194.34 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 13429924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).