dodecyl 2-phenyl-2-sulfanylacetate

C20H32O2S — CID 22981929

IUPACdodecyl 2-phenyl-2-sulfanylacetate
SMILESCCCCCCCCCCCCOC(=O)C(S)c1ccccc1
InChIInChI=1S/C20H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)19(23)18-15-12-11-13-16-18/h11-13,15-16,19,23H,2-10,14,17H2,1H3
InChIKeyBFJDJSMXYOMJQD-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.12
Rot. Bonds13

About dodecyl 2-phenyl-2-sulfanylacetate

dodecyl 2-phenyl-2-sulfanylacetate (PubChem CID 22981929) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is dodecyl 2-phenyl-2-sulfanylacetate.

Molecular Properties

Compound Namedodecyl 2-phenyl-2-sulfanylacetate
PubChem CID22981929
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Namedodecyl 2-phenyl-2-sulfanylacetate
SMILESCCCCCCCCCCCCOC(=O)C(S)c1ccccc1
InChIInChI=1S/C20H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)19(23)18-15-12-11-13-16-18/h11-13,15-16,19,23H,2-10,14,17H2,1H3
InChIKeyBFJDJSMXYOMJQD-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
dihexyl 2-phenylpropanedioate
CID 19931020
heptyl 2-phenylhexanoate
CID 67351180
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
butyl 2-phenyltetradecanoate
CID 70564720

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-phenyl-2-sulfanylacetate?
The IUPAC name of dodecyl 2-phenyl-2-sulfanylacetate (CID 22981929) is dodecyl 2-phenyl-2-sulfanylacetate.
What is the SMILES notation for dodecyl 2-phenyl-2-sulfanylacetate?
The canonical SMILES for dodecyl 2-phenyl-2-sulfanylacetate is CCCCCCCCCCCCOC(=O)C(S)c1ccccc1.
What is the InChIKey of dodecyl 2-phenyl-2-sulfanylacetate?
The InChIKey is BFJDJSMXYOMJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)19(23)18-15-12-11-13-16-18/h11-13,15-16,19,23H,2-10,14,17H2,1H3.
What are the key properties of dodecyl 2-phenyl-2-sulfanylacetate?
dodecyl 2-phenyl-2-sulfanylacetate has a molecular weight of 336.54 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-phenyl-2-sulfanylacetate is sourced from PubChem (CID 22981929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).