4-butylbenzenethiol

C10H14S — CID 2757347

IUPAC4-butylbenzenethiol
SMILESCCCCc1ccc(S)cc1
InChIInChI=1S/C10H14S/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
InChIKeyPVQZSZNJUBQKJW-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.32
Rot. Bonds3

About 4-butylbenzenethiol

4-butylbenzenethiol (PubChem CID 2757347) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 4-butylbenzenethiol.

Molecular Properties

Compound Name4-butylbenzenethiol
PubChem CID2757347
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name4-butylbenzenethiol
SMILESCCCCc1ccc(S)cc1
InChIInChI=1S/C10H14S/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
InChIKeyPVQZSZNJUBQKJW-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.32
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-butylbenzenethiol?
The IUPAC name of 4-butylbenzenethiol (CID 2757347) is 4-butylbenzenethiol.
What is the SMILES notation for 4-butylbenzenethiol?
The canonical SMILES for 4-butylbenzenethiol is CCCCc1ccc(S)cc1.
What is the InChIKey of 4-butylbenzenethiol?
The InChIKey is PVQZSZNJUBQKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3.
What are the key properties of 4-butylbenzenethiol?
4-butylbenzenethiol has a molecular weight of 166.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylbenzenethiol is sourced from PubChem (CID 2757347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).