methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate

C10H11ClO2S — CID 54088631

IUPACmethyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(C)c1SC
InChIInChI=1S/C10H11ClO2S/c1-6-8(11)5-4-7(9(6)14-3)10(12)13-2/h4-5H,1-3H3
InChIKeyMSGXEYAXUATOSD-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.16
Rot. Bonds2

About methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate

methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate (PubChem CID 54088631) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
PubChem CID54088631
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Namemethyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(C)c1SC
InChIInChI=1S/C10H11ClO2S/c1-6-8(11)5-4-7(9(6)14-3)10(12)13-2/h4-5H,1-3H3
InChIKeyMSGXEYAXUATOSD-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
CID 18950285
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
1,4-dichloro-2-methyl-3-methylsulfanylbenzene
CID 91881184
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
CID 130139687
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate?
The IUPAC name of methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate (CID 54088631) is methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate?
The canonical SMILES for methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate is COC(=O)c1ccc(Cl)c(C)c1SC.
What is the InChIKey of methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate?
The InChIKey is MSGXEYAXUATOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-6-8(11)5-4-7(9(6)14-3)10(12)13-2/h4-5H,1-3H3.
What are the key properties of methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate?
methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate has a molecular weight of 230.72 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate is sourced from PubChem (CID 54088631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).