3-(4-phenylsulfanylphenyl)propyl formate

C16H16O2S — CID 140941126

IUPAC3-(4-phenylsulfanylphenyl)propyl formate
SMILESO=COCCCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c17-13-18-12-4-5-14-8-10-16(11-9-14)19-15-6-2-1-3-7-15/h1-3,6-11,13H,4-5,12H2
InChIKeyKEHWEPAUETYWGA-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.94
Rot. Bonds7

About 3-(4-phenylsulfanylphenyl)propyl formate

3-(4-phenylsulfanylphenyl)propyl formate (PubChem CID 140941126) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)propyl formate.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)propyl formate
PubChem CID140941126
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-(4-phenylsulfanylphenyl)propyl formate
SMILESO=COCCCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c17-13-18-12-4-5-14-8-10-16(11-9-14)19-15-6-2-1-3-7-15/h1-3,6-11,13H,4-5,12H2
InChIKeyKEHWEPAUETYWGA-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylsulfanylphenyl)propyl formate?
The IUPAC name of 3-(4-phenylsulfanylphenyl)propyl formate (CID 140941126) is 3-(4-phenylsulfanylphenyl)propyl formate.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)propyl formate?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)propyl formate is O=COCCCc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)propyl formate?
The InChIKey is KEHWEPAUETYWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-13-18-12-4-5-14-8-10-16(11-9-14)19-15-6-2-1-3-7-15/h1-3,6-11,13H,4-5,12H2.
What are the key properties of 3-(4-phenylsulfanylphenyl)propyl formate?
3-(4-phenylsulfanylphenyl)propyl formate has a molecular weight of 272.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)propyl formate is sourced from PubChem (CID 140941126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).