2-(4-sulfanylbut-1-enyl)benzenethiol

C10H12S2 — CID 170477712

IUPAC2-(4-sulfanylbut-1-enyl)benzenethiol
SMILESSCCC=Cc1ccccc1S
InChIInChI=1S/C10H12S2/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-3,5-7,11-12H,4,8H2
InChIKeyHMMIBYOFQHCZNB-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-sulfanylbut-1-enyl)benzenethiol

2-(4-sulfanylbut-1-enyl)benzenethiol (PubChem CID 170477712) has the molecular formula C10H12S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-(4-sulfanylbut-1-enyl)benzenethiol.

Molecular Properties

Compound Name2-(4-sulfanylbut-1-enyl)benzenethiol
PubChem CID170477712
Molecular FormulaC10H12S2
Molecular Weight196.34 g/mol
Exact Mass196.04
IUPAC Name2-(4-sulfanylbut-1-enyl)benzenethiol
SMILESSCCC=Cc1ccccc1S
InChIInChI=1S/C10H12S2/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-3,5-7,11-12H,4,8H2
InChIKeyHMMIBYOFQHCZNB-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-sulfanylbut-1-enyl)benzenethiol?
The IUPAC name of 2-(4-sulfanylbut-1-enyl)benzenethiol (CID 170477712) is 2-(4-sulfanylbut-1-enyl)benzenethiol.
What is the SMILES notation for 2-(4-sulfanylbut-1-enyl)benzenethiol?
The canonical SMILES for 2-(4-sulfanylbut-1-enyl)benzenethiol is SCCC=Cc1ccccc1S.
What is the InChIKey of 2-(4-sulfanylbut-1-enyl)benzenethiol?
The InChIKey is HMMIBYOFQHCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S2/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-3,5-7,11-12H,4,8H2.
What are the key properties of 2-(4-sulfanylbut-1-enyl)benzenethiol?
2-(4-sulfanylbut-1-enyl)benzenethiol has a molecular weight of 196.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylbut-1-enyl)benzenethiol is sourced from PubChem (CID 170477712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).