3-(1-methylcyclohexyl)but-3-ene-1-thiol

C11H20S — CID 155274536

IUPAC3-(1-methylcyclohexyl)but-3-ene-1-thiol
SMILESC=C(CCS)C1(C)CCCCC1
InChIInChI=1S/C11H20S/c1-10(6-9-12)11(2)7-4-3-5-8-11/h12H,1,3-9H2,2H3
InChIKeyOXQSCAFYFUIYMB-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.83
Rot. Bonds3

About 3-(1-methylcyclohexyl)but-3-ene-1-thiol

3-(1-methylcyclohexyl)but-3-ene-1-thiol (PubChem CID 155274536) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3-(1-methylcyclohexyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name3-(1-methylcyclohexyl)but-3-ene-1-thiol
PubChem CID155274536
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3-(1-methylcyclohexyl)but-3-ene-1-thiol
SMILESC=C(CCS)C1(C)CCCCC1
InChIInChI=1S/C11H20S/c1-10(6-9-12)11(2)7-4-3-5-8-11/h12H,1,3-9H2,2H3
InChIKeyOXQSCAFYFUIYMB-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.83
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'}

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Related Compounds

3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-Tert-butyl-4-(methylsulfanylmethylidene)cyclohexane
CID 11084824
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
5-Methyl-2-prop-1-en-2-ylcyclohexane-1-thiol
CID 20583882
3-(1-ethylcyclohexyl)-3H-dithiole
CID 21972074
(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexane-1-thiol
CID 59062062
2-Methyl-5-prop-1-en-2-ylcyclohexane-1-thiol
CID 85832070
3-(1-methylcyclohexyl)-3H-dithiole
CID 87392350
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
(2,6,6-Trimethylcyclohexen-1-yl)methanethiol
CID 89119996

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclohexyl)but-3-ene-1-thiol?
The IUPAC name of 3-(1-methylcyclohexyl)but-3-ene-1-thiol (CID 155274536) is 3-(1-methylcyclohexyl)but-3-ene-1-thiol.
What is the SMILES notation for 3-(1-methylcyclohexyl)but-3-ene-1-thiol?
The canonical SMILES for 3-(1-methylcyclohexyl)but-3-ene-1-thiol is C=C(CCS)C1(C)CCCCC1.
What is the InChIKey of 3-(1-methylcyclohexyl)but-3-ene-1-thiol?
The InChIKey is OXQSCAFYFUIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-10(6-9-12)11(2)7-4-3-5-8-11/h12H,1,3-9H2,2H3.
What are the key properties of 3-(1-methylcyclohexyl)but-3-ene-1-thiol?
3-(1-methylcyclohexyl)but-3-ene-1-thiol has a molecular weight of 184.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclohexyl)but-3-ene-1-thiol is sourced from PubChem (CID 155274536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).