3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol

C10H18S — CID 54383830

IUPAC3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol
SMILESCC1=CC(S)C(C(C)C)CC1
InChIInChI=1S/C10H18S/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3
InChIKeyVBVHHAXCYHWVKK-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.30
Rot. Bonds1

About 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol

3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol (PubChem CID 54383830) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol
PubChem CID54383830
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol
SMILESCC1=CC(S)C(C(C)C)CC1
InChIInChI=1S/C10H18S/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3
InChIKeyVBVHHAXCYHWVKK-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.30
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-p-MENTHENE-8-THIOL
CID 6427135
p-Menth-1-ene
CID 21671
(+)-p-Menth-1-ene
CID 70954
(4S)-1-methyl-4-(propan-2-yl)cyclohex-1-ene
CID 11815433
(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
CID 44152305
6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(S)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanethiol
CID 10877566
(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-ene-1,2-dithiol
CID 129665814
1-Isopropyl-4-methylcyclohex-3-en-1-ylium
CID 86582996
Cyclohexene, 1,3,5-trimethyl-4-(1-methylethenyl)-
CID 106894
2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
1,3,4-Trimethylcyclohexene
CID 13226237

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol?
The IUPAC name of 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol (CID 54383830) is 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol.
What is the SMILES notation for 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol?
The canonical SMILES for 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol is CC1=CC(S)C(C(C)C)CC1.
What is the InChIKey of 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol?
The InChIKey is VBVHHAXCYHWVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3.
What are the key properties of 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol?
3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-ylcyclohex-2-ene-1-thiol is sourced from PubChem (CID 54383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).