3-phenylsulfanylprop-2-enoate

C9H7O2S- — CID 4914453

IUPAC3-phenylsulfanylprop-2-enoate
SMILESO=C([O-])C=CSc1ccccc1
InChIInChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1
InChIKeyQCLSYKCZWZYPIX-UHFFFAOYSA-M
MW179.22 g/mol
LogP1.04
Rot. Bonds3

About 3-phenylsulfanylprop-2-enoate

3-phenylsulfanylprop-2-enoate (PubChem CID 4914453) has the molecular formula C9H7O2S- and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name3-phenylsulfanylprop-2-enoate
PubChem CID4914453
Molecular FormulaC9H7O2S-
Molecular Weight179.22 g/mol
Exact Mass179.02
IUPAC Name3-phenylsulfanylprop-2-enoate
SMILESO=C([O-])C=CSc1ccccc1
InChIInChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1
InChIKeyQCLSYKCZWZYPIX-UHFFFAOYSA-M
XLogP1.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
CID 15721222
(Z)-1-[tert-butyl(dimethyl)silyl]-3-phenylsulfanylprop-2-en-1-one
CID 10934787
(Z)-but-2-enedioate;bis(triphenylstannanylium)
CID 70463220
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 175599105
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 67997746

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylprop-2-enoate?
The IUPAC name of 3-phenylsulfanylprop-2-enoate (CID 4914453) is 3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for 3-phenylsulfanylprop-2-enoate?
The canonical SMILES for 3-phenylsulfanylprop-2-enoate is O=C([O-])C=CSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylprop-2-enoate?
The InChIKey is QCLSYKCZWZYPIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1.
What are the key properties of 3-phenylsulfanylprop-2-enoate?
3-phenylsulfanylprop-2-enoate has a molecular weight of 179.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 4914453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).