4-phenylsulfanylbut-3-en-2-one

C10H10OS — CID 5095961

IUPAC4-phenylsulfanylbut-3-en-2-one
SMILESCC(=O)C=CSc1ccccc1
InChIInChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyIUDATFOKAOFQMH-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.88
Rot. Bonds3

About 4-phenylsulfanylbut-3-en-2-one

4-phenylsulfanylbut-3-en-2-one (PubChem CID 5095961) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 4-phenylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name4-phenylsulfanylbut-3-en-2-one
PubChem CID5095961
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name4-phenylsulfanylbut-3-en-2-one
SMILESCC(=O)C=CSc1ccccc1
InChIInChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyIUDATFOKAOFQMH-UHFFFAOYSA-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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Related Compounds

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(Ethylthio)benzene
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Phenyl propyl sulfide
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1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
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Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
3-(Phenylthio)acrylic acid
CID 1547667
Benzene, (butylthio)-
CID 136905
3-Phenylthiopropan-2-one
CID 247129
(4-Fluorophenylthio)propan-2-one
CID 2737496
(2Z)-3-(phenylsulfanyl)prop-2-enoic acid
CID 11159663
1-(Phenylsulfonyl)butan-2-one
CID 11031155

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbut-3-en-2-one?
The IUPAC name of 4-phenylsulfanylbut-3-en-2-one (CID 5095961) is 4-phenylsulfanylbut-3-en-2-one.
What is the SMILES notation for 4-phenylsulfanylbut-3-en-2-one?
The canonical SMILES for 4-phenylsulfanylbut-3-en-2-one is CC(=O)C=CSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbut-3-en-2-one?
The InChIKey is IUDATFOKAOFQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 4-phenylsulfanylbut-3-en-2-one?
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 4-phenylsulfanylbut-3-en-2-one is sourced from PubChem (CID 5095961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).