undec-10-enyl 2-phenylsulfanylacetate

C19H28O2S — CID 531631

IUPACundec-10-enyl 2-phenylsulfanylacetate
SMILESC=CCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h2,10-12,14-15H,1,3-9,13,16-17H2
InChIKeyHRLFUSLYOOAIFI-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.63
Rot. Bonds13

About undec-10-enyl 2-phenylsulfanylacetate

undec-10-enyl 2-phenylsulfanylacetate (PubChem CID 531631) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is undec-10-enyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nameundec-10-enyl 2-phenylsulfanylacetate
PubChem CID531631
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Nameundec-10-enyl 2-phenylsulfanylacetate
SMILESC=CCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h2,10-12,14-15H,1,3-9,13,16-17H2
InChIKeyHRLFUSLYOOAIFI-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
11-(Phenylthio)undecanoic acid
CID 4109674
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
2-Octoxyethylsulfonylbenzene
CID 44377556
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537

Frequently Asked Questions

What is the IUPAC name of undec-10-enyl 2-phenylsulfanylacetate?
The IUPAC name of undec-10-enyl 2-phenylsulfanylacetate (CID 531631) is undec-10-enyl 2-phenylsulfanylacetate.
What is the SMILES notation for undec-10-enyl 2-phenylsulfanylacetate?
The canonical SMILES for undec-10-enyl 2-phenylsulfanylacetate is C=CCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of undec-10-enyl 2-phenylsulfanylacetate?
The InChIKey is HRLFUSLYOOAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-13-16-21-19(20)17-22-18-14-11-10-12-15-18/h2,10-12,14-15H,1,3-9,13,16-17H2.
What are the key properties of undec-10-enyl 2-phenylsulfanylacetate?
undec-10-enyl 2-phenylsulfanylacetate has a molecular weight of 320.50 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).