methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate

C10H8ClNO2S — CID 134640305

IUPACmethyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
SMILESCOC(=O)Cc1cc(S)c(Cl)cc1C#N
InChIInChI=1S/C10H8ClNO2S/c1-14-10(13)4-6-3-9(15)8(11)2-7(6)5-12/h2-3,15H,4H2,1H3
InChIKeyRCVCTAQCTIXDCI-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.22
Rot. Bonds2

About methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate

methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate (PubChem CID 134640305) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
PubChem CID134640305
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Namemethyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
SMILESCOC(=O)Cc1cc(S)c(Cl)cc1C#N
InChIInChI=1S/C10H8ClNO2S/c1-14-10(13)4-6-3-9(15)8(11)2-7(6)5-12/h2-3,15H,4H2,1H3
InChIKeyRCVCTAQCTIXDCI-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate
CID 171023680
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate
CID 130936538
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate?
The IUPAC name of methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate (CID 134640305) is methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate is COC(=O)Cc1cc(S)c(Cl)cc1C#N.
What is the InChIKey of methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate?
The InChIKey is RCVCTAQCTIXDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-14-10(13)4-6-3-9(15)8(11)2-7(6)5-12/h2-3,15H,4H2,1H3.
What are the key properties of methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate?
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate has a molecular weight of 241.70 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate is sourced from PubChem (CID 134640305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).