3-phenylpropyl 2-phenylsulfanylacetate

C17H18O2S — CID 533055

IUPAC3-phenylpropyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C17H18O2S/c18-17(14-20-16-11-5-2-6-12-16)19-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2
InChIKeyFURQRGUDFUEJKS-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.95
Rot. Bonds7

About 3-phenylpropyl 2-phenylsulfanylacetate

3-phenylpropyl 2-phenylsulfanylacetate (PubChem CID 533055) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-phenylpropyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name3-phenylpropyl 2-phenylsulfanylacetate
PubChem CID533055
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name3-phenylpropyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C17H18O2S/c18-17(14-20-16-11-5-2-6-12-16)19-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2
InChIKeyFURQRGUDFUEJKS-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.95
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

3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
(Phenylthio)acetic acid, phenylmethyl ester
CID 533037
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
Methyl diphenylmethylmercaptoacetate
CID 11231102
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Diethyl 2,3-bis[(4-methylphenyl)sulfanyl]butanedioate
CID 220236
14738-27-3
CID 271492
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
(Phenylthio)acetic acid, octyl ester
CID 531629
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-phenylsulfanylacetate?
The IUPAC name of 3-phenylpropyl 2-phenylsulfanylacetate (CID 533055) is 3-phenylpropyl 2-phenylsulfanylacetate.
What is the SMILES notation for 3-phenylpropyl 2-phenylsulfanylacetate?
The canonical SMILES for 3-phenylpropyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-phenylsulfanylacetate?
The InChIKey is FURQRGUDFUEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c18-17(14-20-16-11-5-2-6-12-16)19-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2.
What are the key properties of 3-phenylpropyl 2-phenylsulfanylacetate?
3-phenylpropyl 2-phenylsulfanylacetate has a molecular weight of 286.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-phenylsulfanylacetate is sourced from PubChem (CID 533055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).