methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate

C10H8ClNO2S — CID 12614633

IUPACmethyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate
SMILESCOC(=O)CSc1c(Cl)cccc1C#N
InChIInChI=1S/C10H8ClNO2S/c1-14-9(13)6-15-10-7(5-12)3-2-4-8(10)11/h2-4H,6H2,1H3
InChIKeyOCTSWGCCMJHSJQ-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate

methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate (PubChem CID 12614633) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate
PubChem CID12614633
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Namemethyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate
SMILESCOC(=O)CSc1c(Cl)cccc1C#N
InChIInChI=1S/C10H8ClNO2S/c1-14-9(13)6-15-10-7(5-12)3-2-4-8(10)11/h2-4H,6H2,1H3
InChIKeyOCTSWGCCMJHSJQ-UHFFFAOYSA-N
XLogP2.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
CID 133333954
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 54389907
methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000326
methyl 2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylacetate
CID 63807317
methyl 2-[4-(2-chloro-6-cyanophenyl)morpholin-2-yl]acetate
CID 71862321
methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
acetic acid;2,3-dichlorobenzonitrile
CID 175302579
3-chloro-2-methoxybenzonitrile
CID 82652815
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate (CID 12614633) is methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate is COC(=O)CSc1c(Cl)cccc1C#N.
What is the InChIKey of methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate?
The InChIKey is OCTSWGCCMJHSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-14-9(13)6-15-10-7(5-12)3-2-4-8(10)11/h2-4H,6H2,1H3.
What are the key properties of methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate?
methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate has a molecular weight of 241.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate is sourced from PubChem (CID 12614633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).