2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol

C10H18S — CID 59610016

IUPAC2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
SMILESCC1=CCC(C(C)CS)CC1
InChIInChI=1S/C10H18S/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3
InChIKeyNTJPIEUZWYHDEM-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.30
Rot. Bonds2

About 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol

2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol (PubChem CID 59610016) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
PubChem CID59610016
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
SMILESCC1=CCC(C(C)CS)CC1
InChIInChI=1S/C10H18S/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3
InChIKeyNTJPIEUZWYHDEM-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol (CID 59610016) is 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol is CC1=CCC(C(C)CS)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol?
The InChIKey is NTJPIEUZWYHDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol?
2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol is sourced from PubChem (CID 59610016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).