2-cyclopropyl-3-methylbenzenethiol

C10H12S — CID 174690891

IUPAC2-cyclopropyl-3-methylbenzenethiol
SMILESCc1cccc(S)c1C1CC1
InChIInChI=1S/C10H12S/c1-7-3-2-4-9(11)10(7)8-5-6-8/h2-4,8,11H,5-6H2,1H3
InChIKeyWOLSCFVDZCOWHJ-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.16
Rot. Bonds1

About 2-cyclopropyl-3-methylbenzenethiol

2-cyclopropyl-3-methylbenzenethiol (PubChem CID 174690891) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-cyclopropyl-3-methylbenzenethiol.

Molecular Properties

Compound Name2-cyclopropyl-3-methylbenzenethiol
PubChem CID174690891
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name2-cyclopropyl-3-methylbenzenethiol
SMILESCc1cccc(S)c1C1CC1
InChIInChI=1S/C10H12S/c1-7-3-2-4-9(11)10(7)8-5-6-8/h2-4,8,11H,5-6H2,1H3
InChIKeyWOLSCFVDZCOWHJ-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.16
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-cyclopropyl-3-methylbenzenethiol?
The IUPAC name of 2-cyclopropyl-3-methylbenzenethiol (CID 174690891) is 2-cyclopropyl-3-methylbenzenethiol.
What is the SMILES notation for 2-cyclopropyl-3-methylbenzenethiol?
The canonical SMILES for 2-cyclopropyl-3-methylbenzenethiol is Cc1cccc(S)c1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-methylbenzenethiol?
The InChIKey is WOLSCFVDZCOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-7-3-2-4-9(11)10(7)8-5-6-8/h2-4,8,11H,5-6H2,1H3.
What are the key properties of 2-cyclopropyl-3-methylbenzenethiol?
2-cyclopropyl-3-methylbenzenethiol has a molecular weight of 164.27 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-methylbenzenethiol is sourced from PubChem (CID 174690891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).