methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate

C10H8ClNO2S — CID 134646409

IUPACmethyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(C#N)c(CCl)c1S
InChIInChI=1S/C10H8ClNO2S/c1-14-10(13)7-3-2-6(5-12)8(4-11)9(7)15/h2-3,15H,4H2,1H3
InChIKeyHDFBGMCLUZQABC-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.37
Rot. Bonds2

About methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate

methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate (PubChem CID 134646409) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
PubChem CID134646409
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Namemethyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(C#N)c(CCl)c1S
InChIInChI=1S/C10H8ClNO2S/c1-14-10(13)7-3-2-6(5-12)8(4-11)9(7)15/h2-3,15H,4H2,1H3
InChIKeyHDFBGMCLUZQABC-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate?
The IUPAC name of methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate (CID 134646409) is methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate.
What is the SMILES notation for methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate?
The canonical SMILES for methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate is COC(=O)c1ccc(C#N)c(CCl)c1S.
What is the InChIKey of methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate?
The InChIKey is HDFBGMCLUZQABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-14-10(13)7-3-2-6(5-12)8(4-11)9(7)15/h2-3,15H,4H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate?
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate has a molecular weight of 241.70 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate is sourced from PubChem (CID 134646409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).