2-methylbutyl 2-methylsulfanylbenzoate

C13H18O2S — CID 91721129

IUPAC2-methylbutyl 2-methylsulfanylbenzoate
SMILESCCC(C)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H18O2S/c1-4-10(2)9-15-13(14)11-7-5-6-8-12(11)16-3/h5-8,10H,4,9H2,1-3H3
InChIKeyBXWQCVQFVHEMHO-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.61
Rot. Bonds5

About 2-methylbutyl 2-methylsulfanylbenzoate

2-methylbutyl 2-methylsulfanylbenzoate (PubChem CID 91721129) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-methylbutyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-methylbutyl 2-methylsulfanylbenzoate
PubChem CID91721129
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-methylbutyl 2-methylsulfanylbenzoate
SMILESCCC(C)COC(=O)c1ccccc1SC
InChIInChI=1S/C13H18O2S/c1-4-10(2)9-15-13(14)11-7-5-6-8-12(11)16-3/h5-8,10H,4,9H2,1-3H3
InChIKeyBXWQCVQFVHEMHO-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

2-methylbutyl 2-ethylbenzoate
CID 175585284
2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate
CID 70358639
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-methylsulfanylbenzoate?
The IUPAC name of 2-methylbutyl 2-methylsulfanylbenzoate (CID 91721129) is 2-methylbutyl 2-methylsulfanylbenzoate.
What is the SMILES notation for 2-methylbutyl 2-methylsulfanylbenzoate?
The canonical SMILES for 2-methylbutyl 2-methylsulfanylbenzoate is CCC(C)COC(=O)c1ccccc1SC.
What is the InChIKey of 2-methylbutyl 2-methylsulfanylbenzoate?
The InChIKey is BXWQCVQFVHEMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-10(2)9-15-13(14)11-7-5-6-8-12(11)16-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 2-methylbutyl 2-methylsulfanylbenzoate?
2-methylbutyl 2-methylsulfanylbenzoate 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 2-methylbutyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 91721129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).