1-methylcyclohex-2-ene-1-thiol

C7H12S — CID 85419885

IUPAC1-methylcyclohex-2-ene-1-thiol
SMILESCC1(S)C=CCCC1
InChIInChI=1S/C7H12S/c1-7(8)5-3-2-4-6-7/h3,5,8H,2,4,6H2,1H3
InChIKeyHBHDOTNQFFYQJE-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.41
Rot. Bonds

About 1-methylcyclohex-2-ene-1-thiol

1-methylcyclohex-2-ene-1-thiol (PubChem CID 85419885) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-methylcyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name1-methylcyclohex-2-ene-1-thiol
PubChem CID85419885
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name1-methylcyclohex-2-ene-1-thiol
SMILESCC1(S)C=CCCC1
InChIInChI=1S/C7H12S/c1-7(8)5-3-2-4-6-7/h3,5,8H,2,4,6H2,1H3
InChIKeyHBHDOTNQFFYQJE-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.41
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

1,6-Octadiene-3-thiol, 3,7-dimethyl-
CID 170239
3-Cyclohexene-1-methanethiol
CID 12299207
CID 12724635
CID 12724635
(1R)-1-methylcyclohex-2-ene-1-thiol
CID 11159340
(1S)-1-prop-2-enylcyclohex-2-ene-1-thiol
CID 11378623
(E)-3,7,11-trimethyldodeca-1,6,10-triene-3-thiol
CID 14110211
5-Methylcyclohex-2-ene-1-thione
CID 17904023
1-(2-Methylbutyl)cyclohexa-2,5-diene-1-thiol
CID 20494920
1-Methylcyclopent-2-ene-1-thiol
CID 22712750
3,7,11-Trimethyldodeca-1,6,10-triene-3-thiol
CID 53994341
(Cyclohex-2-en-1-yl)methanethiol
CID 57143466
(5-Methylcyclohex-3-en-1-yl)methanethiol
CID 88283606

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohex-2-ene-1-thiol?
The IUPAC name of 1-methylcyclohex-2-ene-1-thiol (CID 85419885) is 1-methylcyclohex-2-ene-1-thiol.
What is the SMILES notation for 1-methylcyclohex-2-ene-1-thiol?
The canonical SMILES for 1-methylcyclohex-2-ene-1-thiol is CC1(S)C=CCCC1.
What is the InChIKey of 1-methylcyclohex-2-ene-1-thiol?
The InChIKey is HBHDOTNQFFYQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-7(8)5-3-2-4-6-7/h3,5,8H,2,4,6H2,1H3.
What are the key properties of 1-methylcyclohex-2-ene-1-thiol?
1-methylcyclohex-2-ene-1-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohex-2-ene-1-thiol is sourced from PubChem (CID 85419885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).