36-sulfanyl-36-sulfanylidenehexatriacontanoic acid

C36H70O2S2 — CID 87682590

IUPAC36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C36H70O2S2/c37-35(38)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(39)40/h1-34H2,(H,37,38)(H,39,40)
InChIKeyKOWBTNDQGKUUFG-UHFFFAOYSA-N
MW599.09 g/mol
LogP13.59
Rot. Bonds35

About 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid

36-sulfanyl-36-sulfanylidenehexatriacontanoic acid (PubChem CID 87682590) has the molecular formula C36H70O2S2 and a molecular weight of 599.09 g/mol. Its IUPAC name is 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid.

Molecular Properties

Compound Name36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
PubChem CID87682590
Molecular FormulaC36H70O2S2
Molecular Weight599.09 g/mol
Exact Mass598.48
IUPAC Name36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S
InChIInChI=1S/C36H70O2S2/c37-35(38)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(39)40/h1-34H2,(H,37,38)(H,39,40)
InChIKeyKOWBTNDQGKUUFG-UHFFFAOYSA-N
XLogP13.59
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 513.59
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
23-sulfanyl-23-sulfanylidenetricosanoic acid
CID 87680701
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
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid?
The IUPAC name of 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid (CID 87682590) is 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid.
What is the SMILES notation for 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid?
The canonical SMILES for 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S.
What is the InChIKey of 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid?
The InChIKey is KOWBTNDQGKUUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O2S2/c37-35(38)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(39)40/h1-34H2,(H,37,38)(H,39,40).
What are the key properties of 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid?
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid has a molecular weight of 599.09 g/mol, XLogP of 13.59, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 36-sulfanyl-36-sulfanylidenehexatriacontanoic acid is sourced from PubChem (CID 87682590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).