(3,5-diethylcyclohexyl)methanethiol

C11H22S — CID 170673296

IUPAC(3,5-diethylcyclohexyl)methanethiol
SMILESCCC1CC(CC)CC(CS)C1
InChIInChI=1S/C11H22S/c1-3-9-5-10(4-2)7-11(6-9)8-12/h9-12H,3-8H2,1-2H3
InChIKeyQXFPMCVPMMIPMP-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.77
Rot. Bonds3

About (3,5-diethylcyclohexyl)methanethiol

(3,5-diethylcyclohexyl)methanethiol (PubChem CID 170673296) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is (3,5-diethylcyclohexyl)methanethiol.

Molecular Properties

Compound Name(3,5-diethylcyclohexyl)methanethiol
PubChem CID170673296
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name(3,5-diethylcyclohexyl)methanethiol
SMILESCCC1CC(CC)CC(CS)C1
InChIInChI=1S/C11H22S/c1-3-9-5-10(4-2)7-11(6-9)8-12/h9-12H,3-8H2,1-2H3
InChIKeyQXFPMCVPMMIPMP-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3,5-diethylcyclohexyl)methanethiol 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

1,3-diethylcyclobutane;methane;propane
CID 161327157
1-ethyl-3-(iodomethyl)cyclobutane
CID 89033986
1,3-diethylcyclopentane
CID 530396
(3,5-diethylcycloheptyl)phosphane
CID 170151688
3-ethylbicyclo[3.1.1]heptane
CID 59715790
(2S)-4-ethyl-1,2-dimethylcyclopentane
CID 149056409
(1S,5R)-3-ethylbicyclo[3.1.0]hexane
CID 154521866
1-ethyl-3-methanidylcyclobutane
CID 90731604
1-chloro-3-ethylcyclobutane
CID 57207865
(3-aminocyclobutyl)methanethiol;hydrochloride
CID 155977958
4-ethyl-1,2-difluorocyclopentane
CID 76762029
3-(3-ethylcyclobutyl)-N-methylpropan-1-amine
CID 169125304

Frequently Asked Questions

What is the IUPAC name of (3,5-diethylcyclohexyl)methanethiol?
The IUPAC name of (3,5-diethylcyclohexyl)methanethiol (CID 170673296) is (3,5-diethylcyclohexyl)methanethiol.
What is the SMILES notation for (3,5-diethylcyclohexyl)methanethiol?
The canonical SMILES for (3,5-diethylcyclohexyl)methanethiol is CCC1CC(CC)CC(CS)C1.
What is the InChIKey of (3,5-diethylcyclohexyl)methanethiol?
The InChIKey is QXFPMCVPMMIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-3-9-5-10(4-2)7-11(6-9)8-12/h9-12H,3-8H2,1-2H3.
What are the key properties of (3,5-diethylcyclohexyl)methanethiol?
(3,5-diethylcyclohexyl)methanethiol has a molecular weight of 186.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethylcyclohexyl)methanethiol is sourced from PubChem (CID 170673296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).