33-sulfanyltritriacontanoic acid

C33H66O2S — CID 87682826

IUPAC33-sulfanyltritriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C33H66O2S/c34-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36/h36H,1-32H2,(H,34,35)
InChIKeyRWKCUHNNAAUEEV-UHFFFAOYSA-N
MW526.96 g/mol
LogP12.09
Rot. Bonds32

About 33-sulfanyltritriacontanoic acid

33-sulfanyltritriacontanoic acid (PubChem CID 87682826) has the molecular formula C33H66O2S and a molecular weight of 526.96 g/mol. Its IUPAC name is 33-sulfanyltritriacontanoic acid.

Molecular Properties

Compound Name33-sulfanyltritriacontanoic acid
PubChem CID87682826
Molecular FormulaC33H66O2S
Molecular Weight526.96 g/mol
Exact Mass526.48
IUPAC Name33-sulfanyltritriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C33H66O2S/c34-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36/h36H,1-32H2,(H,34,35)
InChIKeyRWKCUHNNAAUEEV-UHFFFAOYSA-N
XLogP12.09
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 512.09
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

CID 126646561
CID 126646561
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
gold;4-sulfanylbutanoic acid
CID 146171695
(6Z,11Z)-17-sulfanylheptadeca-6,11-dienoic acid
CID 163386050
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 33-sulfanyltritriacontanoic acid?
The IUPAC name of 33-sulfanyltritriacontanoic acid (CID 87682826) is 33-sulfanyltritriacontanoic acid.
What is the SMILES notation for 33-sulfanyltritriacontanoic acid?
The canonical SMILES for 33-sulfanyltritriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS.
What is the InChIKey of 33-sulfanyltritriacontanoic acid?
The InChIKey is RWKCUHNNAAUEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2S/c34-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36/h36H,1-32H2,(H,34,35).
What are the key properties of 33-sulfanyltritriacontanoic acid?
33-sulfanyltritriacontanoic acid has a molecular weight of 526.96 g/mol, XLogP of 12.09, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 33-sulfanyltritriacontanoic acid is sourced from PubChem (CID 87682826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).