2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol

C14H19FS — CID 177327822

IUPAC2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol
SMILESCc1cccc(F)c1C1CCC(CCS)C1
InChIInChI=1S/C14H19FS/c1-10-3-2-4-13(15)14(10)12-6-5-11(9-12)7-8-16/h2-4,11-12,16H,5-9H2,1H3
InChIKeyKPINMBXLWDJKPO-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.34
Rot. Bonds3

About 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol

2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol (PubChem CID 177327822) has the molecular formula C14H19FS and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol.

Molecular Properties

Compound Name2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol
PubChem CID177327822
Molecular FormulaC14H19FS
Molecular Weight238.37 g/mol
Exact Mass238.12
IUPAC Name2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol
SMILESCc1cccc(F)c1C1CCC(CCS)C1
InChIInChI=1S/C14H19FS/c1-10-3-2-4-13(15)14(10)12-6-5-11(9-12)7-8-16/h2-4,11-12,16H,5-9H2,1H3
InChIKeyKPINMBXLWDJKPO-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.34
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 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol?
The IUPAC name of 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol (CID 177327822) is 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol.
What is the SMILES notation for 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol?
The canonical SMILES for 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol is Cc1cccc(F)c1C1CCC(CCS)C1.
What is the InChIKey of 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol?
The InChIKey is KPINMBXLWDJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FS/c1-10-3-2-4-13(15)14(10)12-6-5-11(9-12)7-8-16/h2-4,11-12,16H,5-9H2,1H3.
What are the key properties of 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol?
2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol has a molecular weight of 238.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoro-6-methylphenyl)cyclopentyl]ethanethiol is sourced from PubChem (CID 177327822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).