2-propylpentyl 4-methylsulfanylbenzoate

C16H24O2S — CID 91724983

IUPAC2-propylpentyl 4-methylsulfanylbenzoate
SMILESCCCC(CCC)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C16H24O2S/c1-4-6-13(7-5-2)12-18-16(17)14-8-10-15(19-3)11-9-14/h8-11,13H,4-7,12H2,1-3H3
InChIKeyMAZLAMSVWYZHTB-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.78
Rot. Bonds8

About 2-propylpentyl 4-methylsulfanylbenzoate

2-propylpentyl 4-methylsulfanylbenzoate (PubChem CID 91724983) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 2-propylpentyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-propylpentyl 4-methylsulfanylbenzoate
PubChem CID91724983
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name2-propylpentyl 4-methylsulfanylbenzoate
SMILESCCCC(CCC)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C16H24O2S/c1-4-6-13(7-5-2)12-18-16(17)14-8-10-15(19-3)11-9-14/h8-11,13H,4-7,12H2,1-3H3
InChIKeyMAZLAMSVWYZHTB-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
2-propylpentyl naphthalene-2-carboxylate
CID 146351385
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
2-ethylhexyl 4-fluorobenzoate
CID 579252
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl 4-methylsulfanylbenzoate?
The IUPAC name of 2-propylpentyl 4-methylsulfanylbenzoate (CID 91724983) is 2-propylpentyl 4-methylsulfanylbenzoate.
What is the SMILES notation for 2-propylpentyl 4-methylsulfanylbenzoate?
The canonical SMILES for 2-propylpentyl 4-methylsulfanylbenzoate is CCCC(CCC)COC(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-propylpentyl 4-methylsulfanylbenzoate?
The InChIKey is MAZLAMSVWYZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-4-6-13(7-5-2)12-18-16(17)14-8-10-15(19-3)11-9-14/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 2-propylpentyl 4-methylsulfanylbenzoate?
2-propylpentyl 4-methylsulfanylbenzoate has a molecular weight of 280.43 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91724983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).