ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate

C12H13ClO2S — CID 67390768

IUPACethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cl)cc1SC
InChIInChI=1S/C12H13ClO2S/c1-3-15-12(14)7-5-9-4-6-10(13)8-11(9)16-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyUYECRMXHFPBQHH-FNORWQNLSA-N
MW256.75 g/mol
LogP3.64
Rot. Bonds4

About ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate

ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate (PubChem CID 67390768) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
PubChem CID67390768
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Nameethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cl)cc1SC
InChIInChI=1S/C12H13ClO2S/c1-3-15-12(14)7-5-9-4-6-10(13)8-11(9)16-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyUYECRMXHFPBQHH-FNORWQNLSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.64
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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Related Compounds

ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
CID 132538844
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate (CID 67390768) is ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Cl)cc1SC.
What is the InChIKey of ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is UYECRMXHFPBQHH-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-3-15-12(14)7-5-9-4-6-10(13)8-11(9)16-2/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 256.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 67390768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).