3-(4-sulfanylphenyl)but-3-en-2-one

C10H10OS — CID 143392805

IUPAC3-(4-sulfanylphenyl)but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc(S)cc1
InChIInChI=1S/C10H10OS/c1-7(8(2)11)9-3-5-10(12)6-4-9/h3-6,12H,1H2,2H3
InChIKeySJEYHDOQPSYBGT-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.58
Rot. Bonds2

About 3-(4-sulfanylphenyl)but-3-en-2-one

3-(4-sulfanylphenyl)but-3-en-2-one (PubChem CID 143392805) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(4-sulfanylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(4-sulfanylphenyl)but-3-en-2-one
PubChem CID143392805
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name3-(4-sulfanylphenyl)but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc(S)cc1
InChIInChI=1S/C10H10OS/c1-7(8(2)11)9-3-5-10(12)6-4-9/h3-6,12H,1H2,2H3
InChIKeySJEYHDOQPSYBGT-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol
CID 159478265
4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol
CID 126490332
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one
CID 135129436
2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol
CID 158650203
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
acetic acid;4-methylbenzenethiol
CID 70542625
3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
CID 142826310
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenyl)but-3-en-2-one?
The IUPAC name of 3-(4-sulfanylphenyl)but-3-en-2-one (CID 143392805) is 3-(4-sulfanylphenyl)but-3-en-2-one.
What is the SMILES notation for 3-(4-sulfanylphenyl)but-3-en-2-one?
The canonical SMILES for 3-(4-sulfanylphenyl)but-3-en-2-one is C=C(C(C)=O)c1ccc(S)cc1.
What is the InChIKey of 3-(4-sulfanylphenyl)but-3-en-2-one?
The InChIKey is SJEYHDOQPSYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-7(8(2)11)9-3-5-10(12)6-4-9/h3-6,12H,1H2,2H3.
What are the key properties of 3-(4-sulfanylphenyl)but-3-en-2-one?
3-(4-sulfanylphenyl)but-3-en-2-one has a molecular weight of 178.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenyl)but-3-en-2-one is sourced from PubChem (CID 143392805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).