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

C10H8ClNO2S — CID 134649545

IUPACmethyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(C#N)c1CCl
InChIInChI=1S/C10H8ClNO2S/c1-14-10(13)6-2-3-9(15)8(5-12)7(6)4-11/h2-3,15H,4H2,1H3
InChIKeyNHKBMRSXOLHCKY-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.37
Rot. Bonds2

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

methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate (PubChem CID 134649545) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
PubChem CID134649545
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Namemethyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(C#N)c1CCl
InChIInChI=1S/C10H8ClNO2S/c1-14-10(13)6-2-3-9(15)8(5-12)7(6)4-11/h2-3,15H,4H2,1H3
InChIKeyNHKBMRSXOLHCKY-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 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
CID 134645533

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate?
The IUPAC name of methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate (CID 134649545) is methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate is COC(=O)c1ccc(S)c(C#N)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate?
The InChIKey is NHKBMRSXOLHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-14-10(13)6-2-3-9(15)8(5-12)7(6)4-11/h2-3,15H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate?
methyl 2-(chloromethyl)-3-cyano-4-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 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate is sourced from PubChem (CID 134649545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).