ethyl 5-chloro-2-cyano-3-sulfanylbenzoate

C10H8ClNO2S — CID 134650984

IUPACethyl 5-chloro-2-cyano-3-sulfanylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(S)c1C#N
InChIInChI=1S/C10H8ClNO2S/c1-2-14-10(13)7-3-6(11)4-9(15)8(7)5-12/h3-4,15H,2H2,1H3
InChIKeyHSSHFZAFRLTQOL-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.68
Rot. Bonds2

About ethyl 5-chloro-2-cyano-3-sulfanylbenzoate

ethyl 5-chloro-2-cyano-3-sulfanylbenzoate (PubChem CID 134650984) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is ethyl 5-chloro-2-cyano-3-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-cyano-3-sulfanylbenzoate
PubChem CID134650984
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Nameethyl 5-chloro-2-cyano-3-sulfanylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(S)c1C#N
InChIInChI=1S/C10H8ClNO2S/c1-2-14-10(13)7-3-6(11)4-9(15)8(7)5-12/h3-4,15H,2H2,1H3
InChIKeyHSSHFZAFRLTQOL-UHFFFAOYSA-N
XLogP2.68
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-cyano-3-sulfanylbenzoate?
The IUPAC name of ethyl 5-chloro-2-cyano-3-sulfanylbenzoate (CID 134650984) is ethyl 5-chloro-2-cyano-3-sulfanylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-cyano-3-sulfanylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-cyano-3-sulfanylbenzoate is CCOC(=O)c1cc(Cl)cc(S)c1C#N.
What is the InChIKey of ethyl 5-chloro-2-cyano-3-sulfanylbenzoate?
The InChIKey is HSSHFZAFRLTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-2-14-10(13)7-3-6(11)4-9(15)8(7)5-12/h3-4,15H,2H2,1H3.
What are the key properties of ethyl 5-chloro-2-cyano-3-sulfanylbenzoate?
ethyl 5-chloro-2-cyano-3-sulfanylbenzoate has a molecular weight of 241.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-cyano-3-sulfanylbenzoate is sourced from PubChem (CID 134650984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).