39-sulfanyl-39-sulfanylidenenonatriacontanoic acid

C39H76O2S2 — CID 87684365

IUPAC39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C39H76O2S2/c40-38(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(42)43/h1-37H2,(H,40,41)(H,42,43)
InChIKeyDBWPDWMEZAAHTA-UHFFFAOYSA-N
MW641.17 g/mol
LogP14.76
Rot. Bonds38

About 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid

39-sulfanyl-39-sulfanylidenenonatriacontanoic acid (PubChem CID 87684365) has the molecular formula C39H76O2S2 and a molecular weight of 641.17 g/mol. Its IUPAC name is 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid.

Molecular Properties

Compound Name39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
PubChem CID87684365
Molecular FormulaC39H76O2S2
Molecular Weight641.17 g/mol
Exact Mass640.53
IUPAC Name39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C39H76O2S2/c40-38(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(42)43/h1-37H2,(H,40,41)(H,42,43)
InChIKeyDBWPDWMEZAAHTA-UHFFFAOYSA-N
XLogP14.76
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 514.76
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'}

Analyze 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

23-sulfanyl-23-sulfanylidenetricosanoic acid
CID 87680701
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
CID 87682590
8-sulfanyl-8-sulfanylideneoctanoic acid
CID 87685307
tridecanedioic acid;undecanedioic acid
CID 158333715
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
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid?
The IUPAC name of 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid (CID 87684365) is 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid.
What is the SMILES notation for 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid?
The canonical SMILES for 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid?
The InChIKey is DBWPDWMEZAAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O2S2/c40-38(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(42)43/h1-37H2,(H,40,41)(H,42,43).
What are the key properties of 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid?
39-sulfanyl-39-sulfanylidenenonatriacontanoic acid has a molecular weight of 641.17 g/mol, XLogP of 14.76, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 39-sulfanyl-39-sulfanylidenenonatriacontanoic acid is sourced from PubChem (CID 87684365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).