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

C10H12OS — CID 170477733

IUPAC2-(4-sulfanylbut-1-enyl)phenol
SMILESOc1ccccc1C=CCCS
InChIInChI=1S/C10H12OS/c11-10-7-2-1-5-9(10)6-3-4-8-12/h1-3,5-7,11-12H,4,8H2
InChIKeyYXLMXUCHGIPEMQ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.73
Rot. Bonds3

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

2-(4-sulfanylbut-1-enyl)phenol (PubChem CID 170477733) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(4-sulfanylbut-1-enyl)phenol.

Molecular Properties

Compound Name2-(4-sulfanylbut-1-enyl)phenol
PubChem CID170477733
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-(4-sulfanylbut-1-enyl)phenol
SMILESOc1ccccc1C=CCCS
InChIInChI=1S/C10H12OS/c11-10-7-2-1-5-9(10)6-3-4-8-12/h1-3,5-7,11-12H,4,8H2
InChIKeyYXLMXUCHGIPEMQ-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.73
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)phenol?
The IUPAC name of 2-(4-sulfanylbut-1-enyl)phenol (CID 170477733) is 2-(4-sulfanylbut-1-enyl)phenol.
What is the SMILES notation for 2-(4-sulfanylbut-1-enyl)phenol?
The canonical SMILES for 2-(4-sulfanylbut-1-enyl)phenol is Oc1ccccc1C=CCCS.
What is the InChIKey of 2-(4-sulfanylbut-1-enyl)phenol?
The InChIKey is YXLMXUCHGIPEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c11-10-7-2-1-5-9(10)6-3-4-8-12/h1-3,5-7,11-12H,4,8H2.
What are the key properties of 2-(4-sulfanylbut-1-enyl)phenol?
2-(4-sulfanylbut-1-enyl)phenol has a molecular weight of 180.27 g/mol, XLogP of 2.73, 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)phenol is sourced from PubChem (CID 170477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).