2-dotriacontylsulfanylpropanoic acid

C35H70O2S — CID 175148208

IUPAC2-dotriacontylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSC(C)C(=O)O
InChIInChI=1S/C35H70O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-34(2)35(36)37/h34H,3-33H2,1-2H3,(H,36,37)
InChIKeyZGXRABDXACAJQO-UHFFFAOYSA-N
MW555.01 g/mol
LogP12.92
Rot. Bonds33

About 2-dotriacontylsulfanylpropanoic acid

2-dotriacontylsulfanylpropanoic acid (PubChem CID 175148208) has the molecular formula C35H70O2S and a molecular weight of 555.01 g/mol. Its IUPAC name is 2-dotriacontylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-dotriacontylsulfanylpropanoic acid
PubChem CID175148208
Molecular FormulaC35H70O2S
Molecular Weight555.01 g/mol
Exact Mass554.51
IUPAC Name2-dotriacontylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSC(C)C(=O)O
InChIInChI=1S/C35H70O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-34(2)35(36)37/h34H,3-33H2,1-2H3,(H,36,37)
InChIKeyZGXRABDXACAJQO-UHFFFAOYSA-N
XLogP12.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-undecylsulfanylbutanoic acid
CID 175534549
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-(4-fluorohexylsulfanyl)propanoic acid
CID 87341335
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid
CID 174431095
2-(4-phenylbutylsulfanyl)propanoic acid
CID 114332941
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
2-[1-carboxyethyl-[2-(1-carboxyethylsulfanyl)ethyl]amino]propanoic acid
CID 140609674
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
undecylsulfanylformic acid
CID 140960974

Frequently Asked Questions

What is the IUPAC name of 2-dotriacontylsulfanylpropanoic acid?
The IUPAC name of 2-dotriacontylsulfanylpropanoic acid (CID 175148208) is 2-dotriacontylsulfanylpropanoic acid.
What is the SMILES notation for 2-dotriacontylsulfanylpropanoic acid?
The canonical SMILES for 2-dotriacontylsulfanylpropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSC(C)C(=O)O.
What is the InChIKey of 2-dotriacontylsulfanylpropanoic acid?
The InChIKey is ZGXRABDXACAJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-34(2)35(36)37/h34H,3-33H2,1-2H3,(H,36,37).
What are the key properties of 2-dotriacontylsulfanylpropanoic acid?
2-dotriacontylsulfanylpropanoic acid has a molecular weight of 555.01 g/mol, XLogP of 12.92, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dotriacontylsulfanylpropanoic acid is sourced from PubChem (CID 175148208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).