30-(hydroxyamino)-30-oxotriacontanedithioic acid

C30H59NO2S2 — CID 87685911

IUPAC30-(hydroxyamino)-30-oxotriacontanedithioic acid
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S)NO
InChIInChI=1S/C30H59NO2S2/c32-29(31-33)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(34)35/h33H,1-28H2,(H,31,32)(H,34,35)
InChIKeyMWBBITPSXKHJMS-UHFFFAOYSA-N
MW529.94 g/mol
LogP10.67
Rot. Bonds29

About 30-(hydroxyamino)-30-oxotriacontanedithioic acid

30-(hydroxyamino)-30-oxotriacontanedithioic acid (PubChem CID 87685911) has the molecular formula C30H59NO2S2 and a molecular weight of 529.94 g/mol. Its IUPAC name is 30-(hydroxyamino)-30-oxotriacontanedithioic acid.

Molecular Properties

Compound Name30-(hydroxyamino)-30-oxotriacontanedithioic acid
PubChem CID87685911
Molecular FormulaC30H59NO2S2
Molecular Weight529.94 g/mol
Exact Mass529.40
IUPAC Name30-(hydroxyamino)-30-oxotriacontanedithioic acid
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S)NO
InChIInChI=1S/C30H59NO2S2/c32-29(31-33)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(34)35/h33H,1-28H2,(H,31,32)(H,34,35)
InChIKeyMWBBITPSXKHJMS-UHFFFAOYSA-N
XLogP10.67
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
CID 87683955
[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
CID 87683878
N-hydroxy-31-sulfanylhentriacontanamide
CID 87684217
N-hydroxy-26-sulfanylhexacosanamide
CID 87681311
N-hydroxy-11-sulfanylundecanamide
CID 87682134
26-(hydroxyamino)-26-oxohexacosanoic acid
CID 87686862
23-sulfanyl-23-sulfanylidenetricosanoic acid
CID 87680701
N,16-dihydroxyhexadecanamide
CID 87686064
39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
CID 87684365
13-(hydroxyamino)-13-oxotridecanoic acid
CID 21490419
20-(hydroxyamino)-20-oxoicosanoic acid
CID 87685101
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
CID 87682590

Frequently Asked Questions

What is the IUPAC name of 30-(hydroxyamino)-30-oxotriacontanedithioic acid?
The IUPAC name of 30-(hydroxyamino)-30-oxotriacontanedithioic acid (CID 87685911) is 30-(hydroxyamino)-30-oxotriacontanedithioic acid.
What is the SMILES notation for 30-(hydroxyamino)-30-oxotriacontanedithioic acid?
The canonical SMILES for 30-(hydroxyamino)-30-oxotriacontanedithioic acid is O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)S)NO.
What is the InChIKey of 30-(hydroxyamino)-30-oxotriacontanedithioic acid?
The InChIKey is MWBBITPSXKHJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO2S2/c32-29(31-33)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(34)35/h33H,1-28H2,(H,31,32)(H,34,35).
What are the key properties of 30-(hydroxyamino)-30-oxotriacontanedithioic acid?
30-(hydroxyamino)-30-oxotriacontanedithioic acid has a molecular weight of 529.94 g/mol, XLogP of 10.67, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 30-(hydroxyamino)-30-oxotriacontanedithioic acid is sourced from PubChem (CID 87685911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).