2-methylpentyl 2-sulfanylbenzoate

C13H18O2S — CID 107019144

IUPAC2-methylpentyl 2-sulfanylbenzoate
SMILESCCCC(C)COC(=O)c1ccccc1S
InChIInChI=1S/C13H18O2S/c1-3-6-10(2)9-15-13(14)11-7-4-5-8-12(11)16/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyABVZUPJYFKNXQB-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.57
Rot. Bonds5

About 2-methylpentyl 2-sulfanylbenzoate

2-methylpentyl 2-sulfanylbenzoate (PubChem CID 107019144) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-methylpentyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name2-methylpentyl 2-sulfanylbenzoate
PubChem CID107019144
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-methylpentyl 2-sulfanylbenzoate
SMILESCCCC(C)COC(=O)c1ccccc1S
InChIInChI=1S/C13H18O2S/c1-3-6-10(2)9-15-13(14)11-7-4-5-8-12(11)16/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyABVZUPJYFKNXQB-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
2-methylpentyl pyridine-2-carboxylate
CID 150671770
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
2-methylbutyl 2-ethylbenzoate
CID 175585284
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 2,3-difluoropyridine-4-carboxylate
CID 103285945
2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
2-methylbutyl 2-methylsulfanylbenzoate
CID 91721129
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2-sulfanylbenzoate?
The IUPAC name of 2-methylpentyl 2-sulfanylbenzoate (CID 107019144) is 2-methylpentyl 2-sulfanylbenzoate.
What is the SMILES notation for 2-methylpentyl 2-sulfanylbenzoate?
The canonical SMILES for 2-methylpentyl 2-sulfanylbenzoate is CCCC(C)COC(=O)c1ccccc1S.
What is the InChIKey of 2-methylpentyl 2-sulfanylbenzoate?
The InChIKey is ABVZUPJYFKNXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-6-10(2)9-15-13(14)11-7-4-5-8-12(11)16/h4-5,7-8,10,16H,3,6,9H2,1-2H3.
What are the key properties of 2-methylpentyl 2-sulfanylbenzoate?
2-methylpentyl 2-sulfanylbenzoate has a molecular weight of 238.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2-sulfanylbenzoate is sourced from PubChem (CID 107019144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).