butyl 3-phenylsulfanylpropanoate

C13H18O2S — CID 10561938

IUPACbutyl 3-phenylsulfanylpropanoate
SMILESCCCCOC(=O)CCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-3-10-15-13(14)9-11-16-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyZXMFMKPWBKAMBM-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.51
Rot. Bonds7

About butyl 3-phenylsulfanylpropanoate

butyl 3-phenylsulfanylpropanoate (PubChem CID 10561938) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is butyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-phenylsulfanylpropanoate
PubChem CID10561938
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namebutyl 3-phenylsulfanylpropanoate
SMILESCCCCOC(=O)CCSc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-3-10-15-13(14)9-11-16-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyZXMFMKPWBKAMBM-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.51
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 butyl 3-phenylsulfanylpropanoate?
The IUPAC name of butyl 3-phenylsulfanylpropanoate (CID 10561938) is butyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for butyl 3-phenylsulfanylpropanoate?
The canonical SMILES for butyl 3-phenylsulfanylpropanoate is CCCCOC(=O)CCSc1ccccc1.
What is the InChIKey of butyl 3-phenylsulfanylpropanoate?
The InChIKey is ZXMFMKPWBKAMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-10-15-13(14)9-11-16-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of butyl 3-phenylsulfanylpropanoate?
butyl 3-phenylsulfanylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 10561938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).