[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid

C13H26N2O2S2 — CID 87683955

IUPAC[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
SMILESO=C(CCCCCCCCCCCNC(=S)S)NO
InChIInChI=1S/C13H26N2O2S2/c16-12(15-17)10-8-6-4-2-1-3-5-7-9-11-14-13(18)19/h17H,1-11H2,(H,15,16)(H2,14,18,19)
InChIKeyFSRRMADZQFTNLA-UHFFFAOYSA-N
MW306.50 g/mol
LogP3.20
Rot. Bonds12

About [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid

[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid (PubChem CID 87683955) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid.

Molecular Properties

Compound Name[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
PubChem CID87683955
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
SMILESO=C(CCCCCCCCCCCNC(=S)S)NO
InChIInChI=1S/C13H26N2O2S2/c16-12(15-17)10-8-6-4-2-1-3-5-7-9-11-14-13(18)19/h17H,1-11H2,(H,15,16)(H2,14,18,19)
InChIKeyFSRRMADZQFTNLA-UHFFFAOYSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 53.20
H-Bond Donors ≤ 54
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

[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
CID 87683878
11-(dithiocarboxyamino)undecanoic acid
CID 87683137
20-(dithiocarboxyamino)icosanoic acid
CID 87684037
30-(hydroxyamino)-30-oxotriacontanedithioic acid
CID 87685911
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
N-[6-(hydroxyamino)-6-oxohexyl]octanamide
CID 155292893
N-hydroxy-26-sulfanylhexacosanamide
CID 87681311
N-hydroxy-11-sulfanylundecanamide
CID 87682134
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726

Frequently Asked Questions

What is the IUPAC name of [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid?
The IUPAC name of [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid (CID 87683955) is [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid.
What is the SMILES notation for [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid?
The canonical SMILES for [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid is O=C(CCCCCCCCCCCNC(=S)S)NO.
What is the InChIKey of [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid?
The InChIKey is FSRRMADZQFTNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c16-12(15-17)10-8-6-4-2-1-3-5-7-9-11-14-13(18)19/h17H,1-11H2,(H,15,16)(H2,14,18,19).
What are the key properties of [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid?
[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid has a molecular weight of 306.50 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid is sourced from PubChem (CID 87683955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).