23-sulfanyl-23-sulfanylidenetricosanoic acid

C23H44O2S2 — CID 87680701

IUPAC23-sulfanyl-23-sulfanylidenetricosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C23H44O2S2/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h1-21H2,(H,24,25)(H,26,27)
InChIKeyPYMFQEMKIHYHCU-UHFFFAOYSA-N
MW416.74 g/mol
LogP8.52
Rot. Bonds22

About 23-sulfanyl-23-sulfanylidenetricosanoic acid

23-sulfanyl-23-sulfanylidenetricosanoic acid (PubChem CID 87680701) has the molecular formula C23H44O2S2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 23-sulfanyl-23-sulfanylidenetricosanoic acid.

Molecular Properties

Compound Name23-sulfanyl-23-sulfanylidenetricosanoic acid
PubChem CID87680701
Molecular FormulaC23H44O2S2
Molecular Weight416.74 g/mol
Exact Mass416.28
IUPAC Name23-sulfanyl-23-sulfanylidenetricosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C23H44O2S2/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h1-21H2,(H,24,25)(H,26,27)
InChIKeyPYMFQEMKIHYHCU-UHFFFAOYSA-N
XLogP8.52
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
CID 87684365
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
CID 87682590
8-sulfanyl-8-sulfanylideneoctanoic acid
CID 87685307
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
triacontanedioic acid
CID 5322010
tridecanedioic acid;undecanedioic acid
CID 158333715

Frequently Asked Questions

What is the IUPAC name of 23-sulfanyl-23-sulfanylidenetricosanoic acid?
The IUPAC name of 23-sulfanyl-23-sulfanylidenetricosanoic acid (CID 87680701) is 23-sulfanyl-23-sulfanylidenetricosanoic acid.
What is the SMILES notation for 23-sulfanyl-23-sulfanylidenetricosanoic acid?
The canonical SMILES for 23-sulfanyl-23-sulfanylidenetricosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 23-sulfanyl-23-sulfanylidenetricosanoic acid?
The InChIKey is PYMFQEMKIHYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2S2/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h1-21H2,(H,24,25)(H,26,27).
What are the key properties of 23-sulfanyl-23-sulfanylidenetricosanoic acid?
23-sulfanyl-23-sulfanylidenetricosanoic acid has a molecular weight of 416.74 g/mol, XLogP of 8.52, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-sulfanyl-23-sulfanylidenetricosanoic acid is sourced from PubChem (CID 87680701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).