ethyl 11-phenylsulfanylundecanoate

C19H30O2S — CID 15652188

IUPACethyl 11-phenylsulfanylundecanoate
SMILESCCOC(=O)CCCCCCCCCCSc1ccccc1
InChIInChI=1S/C19H30O2S/c1-2-21-19(20)16-12-7-5-3-4-6-8-13-17-22-18-14-10-9-11-15-18/h9-11,14-15H,2-8,12-13,16-17H2,1H3
InChIKeyVSRMOJHBCDSJMH-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.85
Rot. Bonds13

About ethyl 11-phenylsulfanylundecanoate

ethyl 11-phenylsulfanylundecanoate (PubChem CID 15652188) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is ethyl 11-phenylsulfanylundecanoate.

Molecular Properties

Compound Nameethyl 11-phenylsulfanylundecanoate
PubChem CID15652188
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Nameethyl 11-phenylsulfanylundecanoate
SMILESCCOC(=O)CCCCCCCCCCSc1ccccc1
InChIInChI=1S/C19H30O2S/c1-2-21-19(20)16-12-7-5-3-4-6-8-13-17-22-18-14-10-9-11-15-18/h9-11,14-15H,2-8,12-13,16-17H2,1H3
InChIKeyVSRMOJHBCDSJMH-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.85
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

Ethyl 3-phenylthiopropionate
CID 320403
11-(Phenylthio)undecanoic acid
CID 4109674
Methyl-4-(phenylthio)butanoate
CID 12718409
2-Phenylsulfanylhexanoic acid
CID 15555176
6-(Phenylsulfanyl)hexanoic acid
CID 19082300
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
CID 56667026
2-(Phenylsulfanyl)octanal
CID 10922545
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
(Phenylthio)acetic acid, octyl ester
CID 531629

Frequently Asked Questions

What is the IUPAC name of ethyl 11-phenylsulfanylundecanoate?
The IUPAC name of ethyl 11-phenylsulfanylundecanoate (CID 15652188) is ethyl 11-phenylsulfanylundecanoate.
What is the SMILES notation for ethyl 11-phenylsulfanylundecanoate?
The canonical SMILES for ethyl 11-phenylsulfanylundecanoate is CCOC(=O)CCCCCCCCCCSc1ccccc1.
What is the InChIKey of ethyl 11-phenylsulfanylundecanoate?
The InChIKey is VSRMOJHBCDSJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-2-21-19(20)16-12-7-5-3-4-6-8-13-17-22-18-14-10-9-11-15-18/h9-11,14-15H,2-8,12-13,16-17H2,1H3.
What are the key properties of ethyl 11-phenylsulfanylundecanoate?
ethyl 11-phenylsulfanylundecanoate has a molecular weight of 322.51 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-phenylsulfanylundecanoate is sourced from PubChem (CID 15652188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).