2-phenylsulfanylethyl 2-methylbutanoate

C13H18O2S — CID 59245512

IUPAC2-phenylsulfanylethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-11(2)13(14)15-9-10-16-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyIJRPQTPULNXYKI-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.37
Rot. Bonds6

About 2-phenylsulfanylethyl 2-methylbutanoate

2-phenylsulfanylethyl 2-methylbutanoate (PubChem CID 59245512) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2-methylbutanoate
PubChem CID59245512
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-phenylsulfanylethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-3-11(2)13(14)15-9-10-16-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyIJRPQTPULNXYKI-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 2-methylbutanoate?
The IUPAC name of 2-phenylsulfanylethyl 2-methylbutanoate (CID 59245512) is 2-phenylsulfanylethyl 2-methylbutanoate.
What is the SMILES notation for 2-phenylsulfanylethyl 2-methylbutanoate?
The canonical SMILES for 2-phenylsulfanylethyl 2-methylbutanoate is CCC(C)C(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl 2-methylbutanoate?
The InChIKey is IJRPQTPULNXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-11(2)13(14)15-9-10-16-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 2-phenylsulfanylethyl 2-methylbutanoate?
2-phenylsulfanylethyl 2-methylbutanoate has a molecular weight of 238.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2-methylbutanoate is sourced from PubChem (CID 59245512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).