1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid

C8H15NO2S4 — CID 167049479

IUPAC1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid
SMILESCC(O)CN(CC(C)OC(=S)S)C(=S)S
InChIInChI=1S/C8H15NO2S4/c1-5(10)3-9(7(12)13)4-6(2)11-8(14)15/h5-6,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQSBBKEDWTINGNE-UHFFFAOYSA-N
MW285.48 g/mol
LogP1.50
Rot. Bonds5

About 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid

1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid (PubChem CID 167049479) has the molecular formula C8H15NO2S4 and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid.

Molecular Properties

Compound Name1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid
PubChem CID167049479
Molecular FormulaC8H15NO2S4
Molecular Weight285.48 g/mol
Exact Mass285.00
IUPAC Name1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid
SMILESCC(O)CN(CC(C)OC(=S)S)C(=S)S
InChIInChI=1S/C8H15NO2S4/c1-5(10)3-9(7(12)13)4-6(2)11-8(14)15/h5-6,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQSBBKEDWTINGNE-UHFFFAOYSA-N
XLogP1.50
TPSA32.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-hydroxypropyl(methyl)amino]methyl-methylamino]propan-2-ol
CID 20820329
1-ethoxyethoxymethanedithioic acid
CID 86745249
sodium;azane;hydride;propan-2-yloxymethanedithioic acid
CID 174488756
1-methoxyethoxymethanedithioic acid
CID 175134859
(2S)-1-[[bis[(2R)-2-hydroxypropyl]amino]-[(2S)-2-hydroxypropyl]amino]propan-2-ol
CID 92557045
1-[methylamino(sulfanyl)amino]propan-2-ol
CID 174895381
1-[ethoxy(methyl)amino]propan-2-ol
CID 87381608
diethylcarbamodithioic acid;molybdenum
CID 159441063
diethylcarbamodithioic acid;lanthanum
CID 174709287
alumane;diethylcarbamodithioic acid
CID 174602064
CID 157101395
CID 157101395
1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate
CID 89411088

Frequently Asked Questions

What is the IUPAC name of 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid?
The IUPAC name of 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid (CID 167049479) is 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid.
What is the SMILES notation for 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid?
The canonical SMILES for 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid is CC(O)CN(CC(C)OC(=S)S)C(=S)S.
What is the InChIKey of 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid?
The InChIKey is QSBBKEDWTINGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S4/c1-5(10)3-9(7(12)13)4-6(2)11-8(14)15/h5-6,10H,3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid?
1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid has a molecular weight of 285.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dithiocarboxy(2-hydroxypropyl)amino]propan-2-yloxymethanedithioic acid is sourced from PubChem (CID 167049479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).