(Z)-3-phenyl-2-sulfanylprop-2-enoic acid

C9H8O2S — CID 5396334

IUPAC(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccccc1
InChIInChI=1S/C9H8O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b8-6-
InChIKeyNAEHAPZYAHRUTE-VURMDHGXSA-N
MW180.23 g/mol
LogP2.04
Rot. Bonds2

About (Z)-3-phenyl-2-sulfanylprop-2-enoic acid

(Z)-3-phenyl-2-sulfanylprop-2-enoic acid (PubChem CID 5396334) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is (Z)-3-phenyl-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
PubChem CID5396334
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccccc1
InChIInChI=1S/C9H8O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b8-6-
InChIKeyNAEHAPZYAHRUTE-VURMDHGXSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
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

5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163
(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
CID 708632
(Z)-1-methoxy-2-phenylethenethiol
CID 12543362
2-carboxy-3-phenylprop-2-enoate
CID 5248661
2-hydroxy-3-phenylprop-2-enoic acid;sulfuric acid
CID 159269897
(E)-2-fluoro-3-phenylprop-2-enoate
CID 20564685
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate
CID 71375341
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673

Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-phenyl-2-sulfanylprop-2-enoic acid (CID 5396334) is (Z)-3-phenyl-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-phenyl-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-phenyl-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1ccccc1.
What is the InChIKey of (Z)-3-phenyl-2-sulfanylprop-2-enoic acid?
The InChIKey is NAEHAPZYAHRUTE-VURMDHGXSA-N. The full InChI is InChI=1S/C9H8O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)/b8-6-.
What are the key properties of (Z)-3-phenyl-2-sulfanylprop-2-enoic acid?
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid has a molecular weight of 180.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenyl-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 5396334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).