2-nonyl-2-(sulfanylmethyl)undecanoic acid

C21H42O2S — CID 87392975

IUPAC2-nonyl-2-(sulfanylmethyl)undecanoic acid
SMILESCCCCCCCCCC(CS)(CCCCCCCCC)C(=O)O
InChIInChI=1S/C21H42O2S/c1-3-5-7-9-11-13-15-17-21(19-24,20(22)23)18-16-14-12-10-8-6-4-2/h24H,3-19H2,1-2H3,(H,22,23)
InChIKeyYTVJPGLSLMJVAA-UHFFFAOYSA-N
MW358.63 g/mol
LogP7.27
Rot. Bonds18

About 2-nonyl-2-(sulfanylmethyl)undecanoic acid

2-nonyl-2-(sulfanylmethyl)undecanoic acid (PubChem CID 87392975) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is 2-nonyl-2-(sulfanylmethyl)undecanoic acid.

Molecular Properties

Compound Name2-nonyl-2-(sulfanylmethyl)undecanoic acid
PubChem CID87392975
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Name2-nonyl-2-(sulfanylmethyl)undecanoic acid
SMILESCCCCCCCCCC(CS)(CCCCCCCCC)C(=O)O
InChIInChI=1S/C21H42O2S/c1-3-5-7-9-11-13-15-17-21(19-24,20(22)23)18-16-14-12-10-8-6-4-2/h24H,3-19H2,1-2H3,(H,22,23)
InChIKeyYTVJPGLSLMJVAA-UHFFFAOYSA-N
XLogP7.27
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 57.27
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-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
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-diethyltridecanoic acid
CID 138578067
2,2-dibutyloctanoic acid;neodymium
CID 174758367
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-nonyl-2-(sulfanylmethyl)undecanoic acid?
The IUPAC name of 2-nonyl-2-(sulfanylmethyl)undecanoic acid (CID 87392975) is 2-nonyl-2-(sulfanylmethyl)undecanoic acid.
What is the SMILES notation for 2-nonyl-2-(sulfanylmethyl)undecanoic acid?
The canonical SMILES for 2-nonyl-2-(sulfanylmethyl)undecanoic acid is CCCCCCCCCC(CS)(CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-nonyl-2-(sulfanylmethyl)undecanoic acid?
The InChIKey is YTVJPGLSLMJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-3-5-7-9-11-13-15-17-21(19-24,20(22)23)18-16-14-12-10-8-6-4-2/h24H,3-19H2,1-2H3,(H,22,23).
What are the key properties of 2-nonyl-2-(sulfanylmethyl)undecanoic acid?
2-nonyl-2-(sulfanylmethyl)undecanoic acid has a molecular weight of 358.63 g/mol, XLogP of 7.27, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-2-(sulfanylmethyl)undecanoic acid is sourced from PubChem (CID 87392975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).