methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate

C9H8ClNO2S — CID 143321086

IUPACmethyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nccc(Cl)c1S
InChIInChI=1S/C9H8ClNO2S/c1-13-8(12)3-2-7-9(14)6(10)4-5-11-7/h2-5,14H,1H3/b3-2+
InChIKeyJBXXAULQSFOADG-NSCUHMNNSA-N
MW229.69 g/mol
LogP2.21
Rot. Bonds2

About methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate

methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate (PubChem CID 143321086) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
PubChem CID143321086
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Namemethyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nccc(Cl)c1S
InChIInChI=1S/C9H8ClNO2S/c1-13-8(12)3-2-7-9(14)6(10)4-5-11-7/h2-5,14H,1H3/b3-2+
InChIKeyJBXXAULQSFOADG-NSCUHMNNSA-N
XLogP2.21
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
CID 169479779
3-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)pyridine-4-carboxylic acid
CID 169479279
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169479048
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
CID 169478798
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 137495309
methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
CID 169479763
methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate (CID 143321086) is methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate is COC(=O)/C=C/c1nccc(Cl)c1S.
What is the InChIKey of methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate?
The InChIKey is JBXXAULQSFOADG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-13-8(12)3-2-7-9(14)6(10)4-5-11-7/h2-5,14H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate?
methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate has a molecular weight of 229.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 143321086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).