4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol

C17H32S — CID 155018038

IUPAC4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol
SMILESCC(C)(S)CCC1CCCCC1CC1CCCC1
InChIInChI=1S/C17H32S/c1-17(2,18)12-11-15-9-5-6-10-16(15)13-14-7-3-4-8-14/h14-16,18H,3-13H2,1-2H3
InChIKeyFZKIQQXFLFHXOC-UHFFFAOYSA-N
MW268.51 g/mol
LogP5.86
Rot. Bonds5

About 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol

4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol (PubChem CID 155018038) has the molecular formula C17H32S and a molecular weight of 268.51 g/mol. Its IUPAC name is 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol.

Molecular Properties

Compound Name4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol
PubChem CID155018038
Molecular FormulaC17H32S
Molecular Weight268.51 g/mol
Exact Mass268.22
IUPAC Name4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol
SMILESCC(C)(S)CCC1CCCCC1CC1CCCC1
InChIInChI=1S/C17H32S/c1-17(2,18)12-11-15-9-5-6-10-16(15)13-14-7-3-4-8-14/h14-16,18H,3-13H2,1-2H3
InChIKeyFZKIQQXFLFHXOC-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol?
The IUPAC name of 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol (CID 155018038) is 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol.
What is the SMILES notation for 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol?
The canonical SMILES for 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol is CC(C)(S)CCC1CCCCC1CC1CCCC1.
What is the InChIKey of 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol?
The InChIKey is FZKIQQXFLFHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S/c1-17(2,18)12-11-15-9-5-6-10-16(15)13-14-7-3-4-8-14/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol?
4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol has a molecular weight of 268.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol is sourced from PubChem (CID 155018038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).