methyl 2-(3-methylbutylsulfanyl)benzoate

C13H18O2S — CID 91715638

IUPACmethyl 2-(3-methylbutylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SCCC(C)C
InChIInChI=1S/C13H18O2S/c1-10(2)8-9-16-12-7-5-4-6-11(12)13(14)15-3/h4-7,10H,8-9H2,1-3H3
InChIKeyGJUKWVIZUCLJJF-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-(3-methylbutylsulfanyl)benzoate

methyl 2-(3-methylbutylsulfanyl)benzoate (PubChem CID 91715638) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 2-(3-methylbutylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutylsulfanyl)benzoate
PubChem CID91715638
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-(3-methylbutylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SCCC(C)C
InChIInChI=1S/C13H18O2S/c1-10(2)8-9-16-12-7-5-4-6-11(12)13(14)15-3/h4-7,10H,8-9H2,1-3H3
InChIKeyGJUKWVIZUCLJJF-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutylsulfanyl)benzoate?
The IUPAC name of methyl 2-(3-methylbutylsulfanyl)benzoate (CID 91715638) is methyl 2-(3-methylbutylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(3-methylbutylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(3-methylbutylsulfanyl)benzoate is COC(=O)c1ccccc1SCCC(C)C.
What is the InChIKey of methyl 2-(3-methylbutylsulfanyl)benzoate?
The InChIKey is GJUKWVIZUCLJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)8-9-16-12-7-5-4-6-11(12)13(14)15-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 2-(3-methylbutylsulfanyl)benzoate?
methyl 2-(3-methylbutylsulfanyl)benzoate has a molecular weight of 238.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutylsulfanyl)benzoate is sourced from PubChem (CID 91715638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).