(E)-4-phenylsulfanylbut-3-en-2-one

C10H10OS — CID 6269152

IUPAC(E)-4-phenylsulfanylbut-3-en-2-one
SMILESCC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKeyIUDATFOKAOFQMH-BQYQJAHWSA-N
MW178.26 g/mol
LogP2.88
Rot. Bonds3

About (E)-4-phenylsulfanylbut-3-en-2-one

(E)-4-phenylsulfanylbut-3-en-2-one (PubChem CID 6269152) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is (E)-4-phenylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-phenylsulfanylbut-3-en-2-one
PubChem CID6269152
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name(E)-4-phenylsulfanylbut-3-en-2-one
SMILESCC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKeyIUDATFOKAOFQMH-BQYQJAHWSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-phenylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-phenylsulfanylbut-3-en-2-one (CID 6269152) is (E)-4-phenylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-phenylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-phenylsulfanylbut-3-en-2-one is CC(=O)/C=C/Sc1ccccc1.
What is the InChIKey of (E)-4-phenylsulfanylbut-3-en-2-one?
The InChIKey is IUDATFOKAOFQMH-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+.
What are the key properties of (E)-4-phenylsulfanylbut-3-en-2-one?
(E)-4-phenylsulfanylbut-3-en-2-one has a molecular weight of 178.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenylsulfanylbut-3-en-2-one is sourced from PubChem (CID 6269152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).