(E)-1-phenylsulfanylpent-1-en-3-one

C11H12OS — CID 14224807

IUPAC(E)-1-phenylsulfanylpent-1-en-3-one
SMILESCCC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C11H12OS/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b9-8+
InChIKeyFSIAQGWXNKPEIC-CMDGGOBGSA-N
MW192.28 g/mol
LogP3.27
Rot. Bonds4

About (E)-1-phenylsulfanylpent-1-en-3-one

(E)-1-phenylsulfanylpent-1-en-3-one (PubChem CID 14224807) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is (E)-1-phenylsulfanylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-phenylsulfanylpent-1-en-3-one
PubChem CID14224807
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name(E)-1-phenylsulfanylpent-1-en-3-one
SMILESCCC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C11H12OS/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b9-8+
InChIKeyFSIAQGWXNKPEIC-CMDGGOBGSA-N
XLogP3.27
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 ≤ 53.27
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)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
3-phenylsulfanylprop-2-enoate
CID 4914453
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
(Z)-1-[tert-butyl(dimethyl)silyl]-3-phenylsulfanylprop-2-en-1-one
CID 10934787
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
CID 15721222
[(Z)-pent-1-enyl]sulfanylbenzene
CID 10397364
3-phenylsulfanylprop-2-enyl acetate
CID 85397386
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 67997746
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenylsulfanylpent-1-en-3-one?
The IUPAC name of (E)-1-phenylsulfanylpent-1-en-3-one (CID 14224807) is (E)-1-phenylsulfanylpent-1-en-3-one.
What is the SMILES notation for (E)-1-phenylsulfanylpent-1-en-3-one?
The canonical SMILES for (E)-1-phenylsulfanylpent-1-en-3-one is CCC(=O)/C=C/Sc1ccccc1.
What is the InChIKey of (E)-1-phenylsulfanylpent-1-en-3-one?
The InChIKey is FSIAQGWXNKPEIC-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-9H,2H2,1H3/b9-8+.
What are the key properties of (E)-1-phenylsulfanylpent-1-en-3-one?
(E)-1-phenylsulfanylpent-1-en-3-one has a molecular weight of 192.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenylsulfanylpent-1-en-3-one is sourced from PubChem (CID 14224807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).