5-phenylsulfanylpent-3-en-2-one

C11H12OS — CID 57042164

IUPAC5-phenylsulfanylpent-3-en-2-one
SMILESCC(=O)C=CCSc1ccccc1
InChIInChI=1S/C11H12OS/c1-10(12)6-5-9-13-11-7-3-2-4-8-11/h2-8H,9H2,1H3
InChIKeyOTQGRUKQHMJUAY-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.92
Rot. Bonds4

About 5-phenylsulfanylpent-3-en-2-one

5-phenylsulfanylpent-3-en-2-one (PubChem CID 57042164) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 5-phenylsulfanylpent-3-en-2-one.

Molecular Properties

Compound Name5-phenylsulfanylpent-3-en-2-one
PubChem CID57042164
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name5-phenylsulfanylpent-3-en-2-one
SMILESCC(=O)C=CCSc1ccccc1
InChIInChI=1S/C11H12OS/c1-10(12)6-5-9-13-11-7-3-2-4-8-11/h2-8H,9H2,1H3
InChIKeyOTQGRUKQHMJUAY-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.92
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

(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
[(Z)-3-chloroprop-2-enyl]sulfanylbenzene
CID 6092909
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one
CID 123267941
6,7-dihydroxy-7-phenylhept-3-en-2-one
CID 142690833
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290
(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one
CID 71110152
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
CID 15201225
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanylpent-3-en-2-one?
The IUPAC name of 5-phenylsulfanylpent-3-en-2-one (CID 57042164) is 5-phenylsulfanylpent-3-en-2-one.
What is the SMILES notation for 5-phenylsulfanylpent-3-en-2-one?
The canonical SMILES for 5-phenylsulfanylpent-3-en-2-one is CC(=O)C=CCSc1ccccc1.
What is the InChIKey of 5-phenylsulfanylpent-3-en-2-one?
The InChIKey is OTQGRUKQHMJUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-10(12)6-5-9-13-11-7-3-2-4-8-11/h2-8H,9H2,1H3.
What are the key properties of 5-phenylsulfanylpent-3-en-2-one?
5-phenylsulfanylpent-3-en-2-one has a molecular weight of 192.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanylpent-3-en-2-one is sourced from PubChem (CID 57042164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).