methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate

C11H13ClO2S2 — CID 18950285

IUPACmethyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(CSC)c1SC
InChIInChI=1S/C11H13ClO2S2/c1-14-11(13)7-4-5-9(12)8(6-15-2)10(7)16-3/h4-5H,6H2,1-3H3
InChIKeySJVSLTJCSQCELM-UHFFFAOYSA-N
MW276.81 g/mol
LogP3.71
Rot. Bonds4

About methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate

methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate (PubChem CID 18950285) has the molecular formula C11H13ClO2S2 and a molecular weight of 276.81 g/mol. Its IUPAC name is methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
PubChem CID18950285
Molecular FormulaC11H13ClO2S2
Molecular Weight276.81 g/mol
Exact Mass276.00
IUPAC Namemethyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(CSC)c1SC
InChIInChI=1S/C11H13ClO2S2/c1-14-11(13)7-4-5-9(12)8(6-15-2)10(7)16-3/h4-5H,6H2,1-3H3
InChIKeySJVSLTJCSQCELM-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
CID 54088631
methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
CID 175347060
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
CID 18989129
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
CID 130139687
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate (CID 18950285) is methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate is COC(=O)c1ccc(Cl)c(CSC)c1SC.
What is the InChIKey of methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate?
The InChIKey is SJVSLTJCSQCELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S2/c1-14-11(13)7-4-5-9(12)8(6-15-2)10(7)16-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate?
methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate has a molecular weight of 276.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 18950285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).