4-ethylbenzenethiol

C8H10S — CID 2758914

IUPAC4-ethylbenzenethiol
SMILESCCc1ccc(S)cc1
InChIInChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChIKeyWWQQPHUHTAZWDH-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.54
Rot. Bonds1

About 4-ethylbenzenethiol

4-ethylbenzenethiol (PubChem CID 2758914) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 4-ethylbenzenethiol.

Molecular Properties

Compound Name4-ethylbenzenethiol
PubChem CID2758914
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name4-ethylbenzenethiol
SMILESCCc1ccc(S)cc1
InChIInChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChIKeyWWQQPHUHTAZWDH-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.54
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-ethylbenzenethiol?
The IUPAC name of 4-ethylbenzenethiol (CID 2758914) is 4-ethylbenzenethiol.
What is the SMILES notation for 4-ethylbenzenethiol?
The canonical SMILES for 4-ethylbenzenethiol is CCc1ccc(S)cc1.
What is the InChIKey of 4-ethylbenzenethiol?
The InChIKey is WWQQPHUHTAZWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3.
What are the key properties of 4-ethylbenzenethiol?
4-ethylbenzenethiol has a molecular weight of 138.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenethiol is sourced from PubChem (CID 2758914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).