2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid

C27H54O2S — CID 142625168

IUPAC2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CS)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O2S/c1-3-5-7-9-11-13-15-17-19-21-23-27(25-30,26(28)29)24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-25H2,1-2H3,(H,28,29)
InChIKeyYNYBEAMMWHAHLN-UHFFFAOYSA-N
MW442.79 g/mol
LogP9.61
Rot. Bonds24

About 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid

2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid (PubChem CID 142625168) has the molecular formula C27H54O2S and a molecular weight of 442.79 g/mol. Its IUPAC name is 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid.

Molecular Properties

Compound Name2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
PubChem CID142625168
Molecular FormulaC27H54O2S
Molecular Weight442.79 g/mol
Exact Mass442.38
IUPAC Name2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CS)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O2S/c1-3-5-7-9-11-13-15-17-19-21-23-27(25-30,26(28)29)24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-25H2,1-2H3,(H,28,29)
InChIKeyYNYBEAMMWHAHLN-UHFFFAOYSA-N
XLogP9.61
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-di(pentadecyl)butanedioic acid
CID 88541002
2-(aminomethyl)-2-octyldecanoic acid
CID 54024199
2,2-di(docosyl)nonanedioic acid
CID 88541334

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid?
The IUPAC name of 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid (CID 142625168) is 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid.
What is the SMILES notation for 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid?
The canonical SMILES for 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid is CCCCCCCCCCCCC(CS)(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid?
The InChIKey is YNYBEAMMWHAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2S/c1-3-5-7-9-11-13-15-17-19-21-23-27(25-30,26(28)29)24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-25H2,1-2H3,(H,28,29).
What are the key properties of 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid?
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid has a molecular weight of 442.79 g/mol, XLogP of 9.61, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid is sourced from PubChem (CID 142625168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).