6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol

C17H24S — CID 170107747

IUPAC6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1ccc(CC2CCCC2)c(S)c1CC
InChIInChI=1S/C17H24S/c1-4-15-16(12(2)3)10-9-14(17(15)18)11-13-7-5-6-8-13/h9-10,13,18H,2,4-8,11H2,1,3H3
InChIKeyTZNIQWJSEJFHGZ-UHFFFAOYSA-N
MW260.45 g/mol
LogP5.30
Rot. Bonds4

About 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol

6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol (PubChem CID 170107747) has the molecular formula C17H24S and a molecular weight of 260.45 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol
PubChem CID170107747
Molecular FormulaC17H24S
Molecular Weight260.45 g/mol
Exact Mass260.16
IUPAC Name6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1ccc(CC2CCCC2)c(S)c1CC
InChIInChI=1S/C17H24S/c1-4-15-16(12(2)3)10-9-14(17(15)18)11-13-7-5-6-8-13/h9-10,13,18H,2,4-8,11H2,1,3H3
InChIKeyTZNIQWJSEJFHGZ-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.45
LogP ≤ 55.30
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 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol?
The IUPAC name of 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol (CID 170107747) is 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol.
What is the SMILES notation for 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol?
The canonical SMILES for 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol is C=C(C)c1ccc(CC2CCCC2)c(S)c1CC.
What is the InChIKey of 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol?
The InChIKey is TZNIQWJSEJFHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24S/c1-4-15-16(12(2)3)10-9-14(17(15)18)11-13-7-5-6-8-13/h9-10,13,18H,2,4-8,11H2,1,3H3.
What are the key properties of 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol?
6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol has a molecular weight of 260.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-2-ethyl-3-prop-1-en-2-ylbenzenethiol is sourced from PubChem (CID 170107747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).