methyl 3-(2-methylpropylsulfanyl)benzoate

C12H16O2S — CID 118342668

IUPACmethyl 3-(2-methylpropylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SCC(C)C)c1
InChIInChI=1S/C12H16O2S/c1-9(2)8-15-11-6-4-5-10(7-11)12(13)14-3/h4-7,9H,8H2,1-3H3
InChIKeyYYLOPXZMBMJBGQ-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.22
Rot. Bonds4

About methyl 3-(2-methylpropylsulfanyl)benzoate

methyl 3-(2-methylpropylsulfanyl)benzoate (PubChem CID 118342668) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 3-(2-methylpropylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropylsulfanyl)benzoate
PubChem CID118342668
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 3-(2-methylpropylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SCC(C)C)c1
InChIInChI=1S/C12H16O2S/c1-9(2)8-15-11-6-4-5-10(7-11)12(13)14-3/h4-7,9H,8H2,1-3H3
InChIKeyYYLOPXZMBMJBGQ-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321744
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropylsulfanyl)benzoate?
The IUPAC name of methyl 3-(2-methylpropylsulfanyl)benzoate (CID 118342668) is methyl 3-(2-methylpropylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-(2-methylpropylsulfanyl)benzoate?
The canonical SMILES for methyl 3-(2-methylpropylsulfanyl)benzoate is COC(=O)c1cccc(SCC(C)C)c1.
What is the InChIKey of methyl 3-(2-methylpropylsulfanyl)benzoate?
The InChIKey is YYLOPXZMBMJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)8-15-11-6-4-5-10(7-11)12(13)14-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 3-(2-methylpropylsulfanyl)benzoate?
methyl 3-(2-methylpropylsulfanyl)benzoate has a molecular weight of 224.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropylsulfanyl)benzoate is sourced from PubChem (CID 118342668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).