2-ethylbenzenethiol

C8H10S — CID 3734338

IUPAC2-ethylbenzenethiol
SMILESCCc1ccccc1S
InChIInChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChIKeyABROBCBIIWHVNS-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.54
Rot. Bonds1

About 2-ethylbenzenethiol

2-ethylbenzenethiol (PubChem CID 3734338) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 2-ethylbenzenethiol.

Molecular Properties

Compound Name2-ethylbenzenethiol
PubChem CID3734338
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name2-ethylbenzenethiol
SMILESCCc1ccccc1S
InChIInChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChIKeyABROBCBIIWHVNS-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 2-ethylbenzenethiol?
The IUPAC name of 2-ethylbenzenethiol (CID 3734338) is 2-ethylbenzenethiol.
What is the SMILES notation for 2-ethylbenzenethiol?
The canonical SMILES for 2-ethylbenzenethiol is CCc1ccccc1S.
What is the InChIKey of 2-ethylbenzenethiol?
The InChIKey is ABROBCBIIWHVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3.
What are the key properties of 2-ethylbenzenethiol?
2-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 2-ethylbenzenethiol is sourced from PubChem (CID 3734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).