ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate

C19H19ClO2S — CID 155677706

IUPACethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1CSc1ccc(C)cc1
InChIInChI=1S/C19H19ClO2S/c1-3-22-19(21)11-7-15-12-17(20)8-6-16(15)13-23-18-9-4-14(2)5-10-18/h4-12H,3,13H2,1-2H3/b11-7+
InChIKeyBEOZBMOLEFQBBR-YRNVUSSQSA-N
MW346.88 g/mol
LogP5.52
Rot. Bonds6

About ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate

ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (PubChem CID 155677706) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
PubChem CID155677706
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Nameethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)ccc1CSc1ccc(C)cc1
InChIInChI=1S/C19H19ClO2S/c1-3-22-19(21)11-7-15-12-17(20)8-6-16(15)13-23-18-9-4-14(2)5-10-18/h4-12H,3,13H2,1-2H3/b11-7+
InChIKeyBEOZBMOLEFQBBR-YRNVUSSQSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (CID 155677706) is ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)ccc1CSc1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The InChIKey is BEOZBMOLEFQBBR-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-3-22-19(21)11-7-15-12-17(20)8-6-16(15)13-23-18-9-4-14(2)5-10-18/h4-12H,3,13H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate has a molecular weight of 346.88 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-chloro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 155677706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).