3-phenylsulfanylprop-2-enyl acetate

C11H12O2S — CID 85397386

IUPAC3-phenylsulfanylprop-2-enyl acetate
SMILESCC(=O)OCC=CSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-10(12)13-8-5-9-14-11-6-3-2-4-7-11/h2-7,9H,8H2,1H3
InChIKeyRXYODXSRCUWVRQ-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.86
Rot. Bonds4

About 3-phenylsulfanylprop-2-enyl acetate

3-phenylsulfanylprop-2-enyl acetate (PubChem CID 85397386) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-phenylsulfanylprop-2-enyl acetate.

Molecular Properties

Compound Name3-phenylsulfanylprop-2-enyl acetate
PubChem CID85397386
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-phenylsulfanylprop-2-enyl acetate
SMILESCC(=O)OCC=CSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-10(12)13-8-5-9-14-11-6-3-2-4-7-11/h2-7,9H,8H2,1H3
InChIKeyRXYODXSRCUWVRQ-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
CID 10753205
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
(E)-4-phenylsulfanylbut-3-en-1-ol
CID 10821256
[(Z)-pent-1-enyl]sulfanylbenzene
CID 10397364
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
[(Z)-5-(2-hydroxyphenyl)pent-2-enyl] acetate
CID 57337895

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylprop-2-enyl acetate?
The IUPAC name of 3-phenylsulfanylprop-2-enyl acetate (CID 85397386) is 3-phenylsulfanylprop-2-enyl acetate.
What is the SMILES notation for 3-phenylsulfanylprop-2-enyl acetate?
The canonical SMILES for 3-phenylsulfanylprop-2-enyl acetate is CC(=O)OCC=CSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylprop-2-enyl acetate?
The InChIKey is RXYODXSRCUWVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-10(12)13-8-5-9-14-11-6-3-2-4-7-11/h2-7,9H,8H2,1H3.
What are the key properties of 3-phenylsulfanylprop-2-enyl acetate?
3-phenylsulfanylprop-2-enyl acetate has a molecular weight of 208.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylprop-2-enyl acetate is sourced from PubChem (CID 85397386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).