4-hexan-3-ylbenzenethiol

C12H18S — CID 69434915

IUPAC4-hexan-3-ylbenzenethiol
SMILESCCCC(CC)c1ccc(S)cc1
InChIInChI=1S/C12H18S/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h6-10,13H,3-5H2,1-2H3
InChIKeyAQPZSSQCDZMMQC-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.27
Rot. Bonds4

About 4-hexan-3-ylbenzenethiol

4-hexan-3-ylbenzenethiol (PubChem CID 69434915) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 4-hexan-3-ylbenzenethiol.

Molecular Properties

Compound Name4-hexan-3-ylbenzenethiol
PubChem CID69434915
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name4-hexan-3-ylbenzenethiol
SMILESCCCC(CC)c1ccc(S)cc1
InChIInChI=1S/C12H18S/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h6-10,13H,3-5H2,1-2H3
InChIKeyAQPZSSQCDZMMQC-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.27
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-hexan-3-ylbenzenethiol?
The IUPAC name of 4-hexan-3-ylbenzenethiol (CID 69434915) is 4-hexan-3-ylbenzenethiol.
What is the SMILES notation for 4-hexan-3-ylbenzenethiol?
The canonical SMILES for 4-hexan-3-ylbenzenethiol is CCCC(CC)c1ccc(S)cc1.
What is the InChIKey of 4-hexan-3-ylbenzenethiol?
The InChIKey is AQPZSSQCDZMMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h6-10,13H,3-5H2,1-2H3.
What are the key properties of 4-hexan-3-ylbenzenethiol?
4-hexan-3-ylbenzenethiol has a molecular weight of 194.34 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-3-ylbenzenethiol is sourced from PubChem (CID 69434915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).