3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol

C14H22S — CID 138662059

IUPAC3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol
SMILESC=C(C)CC1(CC(=C)S)CCCCC1=C
InChIInChI=1S/C14H22S/c1-11(2)9-14(10-13(4)15)8-6-5-7-12(14)3/h15H,1,3-10H2,2H3
InChIKeyMWFCIHIACZICFG-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.90
Rot. Bonds4

About 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol

3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol (PubChem CID 138662059) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol.

Molecular Properties

Compound Name3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol
PubChem CID138662059
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol
SMILESC=C(C)CC1(CC(=C)S)CCCCC1=C
InChIInChI=1S/C14H22S/c1-11(2)9-14(10-13(4)15)8-6-5-7-12(14)3/h15H,1,3-10H2,2H3
InChIKeyMWFCIHIACZICFG-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol 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

1,1-Dimethyl-4-methylidenecyclohexane
CID 572964
1,1-Dimethyl-3-methylidenecyclohexane
CID 12729294
Cyclohexanethiol, 1-methyl-4-(1-methylethenyl)-
CID 111429
1-Methyl-1-(1-methylethenyl)cyclohexane
CID 14685113
1,1-Dimethyl-3,5-dimethylidenecyclohexane
CID 4860636
1,1-Dimethyl-2-methylidenecyclohexane
CID 18718245
4-Diisopropenyl-cyclohexane
CID 91030181
1-Tert-butyl-4-(methylsulfanylmethylidene)cyclohexane
CID 11084824
1-(1,1-Dimethyl-2-propenyl)cyclohexane-1-thiol
CID 11344421
2-Cyclohexyl-3,3-dimethylbut-1-ene-1-thione
CID 12772276
4-Methylidene-1,1-dipropylcyclohexane
CID 23396036
1-Methyl-1-(2-methylprop-2-enyl)cyclohexane
CID 23579805

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol?
The IUPAC name of 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol (CID 138662059) is 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol.
What is the SMILES notation for 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol?
The canonical SMILES for 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol is C=C(C)CC1(CC(=C)S)CCCCC1=C.
What is the InChIKey of 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol?
The InChIKey is MWFCIHIACZICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-11(2)9-14(10-13(4)15)8-6-5-7-12(14)3/h15H,1,3-10H2,2H3.
What are the key properties of 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol?
3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol has a molecular weight of 222.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol is sourced from PubChem (CID 138662059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).