(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid

C16H14O2S — CID 5385343

IUPAC(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
SMILESCc1ccc(S/C(=C\C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H14O2S/c1-12-7-9-14(10-8-12)19-15(11-16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11-
InChIKeyGNNQWSSZESAUBI-PTNGSMBKSA-N
MW270.35 g/mol
LogP4.21
Rot. Bonds4

About (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid

(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid (PubChem CID 5385343) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
PubChem CID5385343
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
SMILESCc1ccc(S/C(=C\C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H14O2S/c1-12-7-9-14(10-8-12)19-15(11-16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11-
InChIKeyGNNQWSSZESAUBI-PTNGSMBKSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 71416462
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
[(Z)-1-(dimethylamino)-3-phenyl-3-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 102417247
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
ethyl (E)-3-[(6-methyl-3-pyridinyl)sulfanyl]-3-phenylprop-2-enoate
CID 5376516
[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 91738284
(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
CID 46243033
(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione
CID 11130337
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 141066182
4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid (CID 5385343) is (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid is Cc1ccc(S/C(=C\C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid?
The InChIKey is GNNQWSSZESAUBI-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H14O2S/c1-12-7-9-14(10-8-12)19-15(11-16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11-.
What are the key properties of (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid?
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid has a molecular weight of 270.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 5385343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).