3-phenylsulfanylpropyl 2-ethylbutanoate

C15H22O2S — CID 162413965

IUPAC3-phenylsulfanylpropyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCCSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-3-13(4-2)15(16)17-11-8-12-18-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
InChIKeyCBVVCFQRMLQPAE-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.15
Rot. Bonds8

About 3-phenylsulfanylpropyl 2-ethylbutanoate

3-phenylsulfanylpropyl 2-ethylbutanoate (PubChem CID 162413965) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-phenylsulfanylpropyl 2-ethylbutanoate.

Molecular Properties

Compound Name3-phenylsulfanylpropyl 2-ethylbutanoate
PubChem CID162413965
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name3-phenylsulfanylpropyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCCCSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-3-13(4-2)15(16)17-11-8-12-18-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
InChIKeyCBVVCFQRMLQPAE-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.15
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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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpropyl 2-ethylbutanoate?
The IUPAC name of 3-phenylsulfanylpropyl 2-ethylbutanoate (CID 162413965) is 3-phenylsulfanylpropyl 2-ethylbutanoate.
What is the SMILES notation for 3-phenylsulfanylpropyl 2-ethylbutanoate?
The canonical SMILES for 3-phenylsulfanylpropyl 2-ethylbutanoate is CCC(CC)C(=O)OCCCSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpropyl 2-ethylbutanoate?
The InChIKey is CBVVCFQRMLQPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-3-13(4-2)15(16)17-11-8-12-18-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3.
What are the key properties of 3-phenylsulfanylpropyl 2-ethylbutanoate?
3-phenylsulfanylpropyl 2-ethylbutanoate has a molecular weight of 266.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropyl 2-ethylbutanoate is sourced from PubChem (CID 162413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).