(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid

C14H12O2S2 — CID 70201562

IUPAC(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCSc1ccc(/C=C(/C(=O)O)c2cccs2)cc1
InChIInChI=1S/C14H12O2S2/c1-17-11-6-4-10(5-7-11)9-12(14(15)16)13-3-2-8-18-13/h2-9H,1H3,(H,15,16)/b12-9+
InChIKeySHLKWSXSXZZZIC-FMIVXFBMSA-N
MW276.38 g/mol
LogP4.10
Rot. Bonds4

About (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid

(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 70201562) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID70201562
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCSc1ccc(/C=C(/C(=O)O)c2cccs2)cc1
InChIInChI=1S/C14H12O2S2/c1-17-11-6-4-10(5-7-11)9-12(14(15)16)13-3-2-8-18-13/h2-9H,1H3,(H,15,16)/b12-9+
InChIKeySHLKWSXSXZZZIC-FMIVXFBMSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
N-hydroxy-6-[[3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoyl]amino]hexanamide
CID 74374714
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439
(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20992525
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43169990
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 2865585
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993
(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985018

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 70201562) is (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid is CSc1ccc(/C=C(/C(=O)O)c2cccs2)cc1.
What is the InChIKey of (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is SHLKWSXSXZZZIC-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H12O2S2/c1-17-11-6-4-10(5-7-11)9-12(14(15)16)13-3-2-8-18-13/h2-9H,1H3,(H,15,16)/b12-9+.
What are the key properties of (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid?
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 70201562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).