(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C17H13F3O2S — CID 59066667

IUPAC(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1ccccc1Sc1ccc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H13F3O2S/c1-11-4-2-3-5-14(11)23-15-8-6-12(7-9-16(21)22)10-13(15)17(18,19)20/h2-10H,1H3,(H,21,22)/b9-7+
InChIKeyXDWYYPHWGHMRJG-VQHVLOKHSA-N
MW338.35 g/mol
LogP5.26
Rot. Bonds4

About (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 59066667) has the molecular formula C17H13F3O2S and a molecular weight of 338.35 g/mol. Its IUPAC name is (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID59066667
Molecular FormulaC17H13F3O2S
Molecular Weight338.35 g/mol
Exact Mass338.06
IUPAC Name(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1ccccc1Sc1ccc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H13F3O2S/c1-11-4-2-3-5-14(11)23-15-8-6-12(7-9-16(21)22)10-13(15)17(18,19)20/h2-10H,1H3,(H,21,22)/b9-7+
InChIKeyXDWYYPHWGHMRJG-VQHVLOKHSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.35
LogP ≤ 55.26
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

1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 142650934
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 11676406
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 10992750
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 59066667) is (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1ccccc1Sc1ccc(/C=C/C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is XDWYYPHWGHMRJG-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H13F3O2S/c1-11-4-2-3-5-14(11)23-15-8-6-12(7-9-16(21)22)10-13(15)17(18,19)20/h2-10H,1H3,(H,21,22)/b9-7+.
What are the key properties of (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 338.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 59066667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).