[bis(2-ethylhexyl)amino]oxymethanedithioic acid

C17H35NOS2 — CID 87721490

IUPAC[bis(2-ethylhexyl)amino]oxymethanedithioic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)OC(=S)S
InChIInChI=1S/C17H35NOS2/c1-5-9-11-15(7-3)13-18(19-17(20)21)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,20,21)
InChIKeyZWJHHUOTLLCHNI-UHFFFAOYSA-N
MW333.61 g/mol
LogP5.87
Rot. Bonds13

About [bis(2-ethylhexyl)amino]oxymethanedithioic acid

[bis(2-ethylhexyl)amino]oxymethanedithioic acid (PubChem CID 87721490) has the molecular formula C17H35NOS2 and a molecular weight of 333.61 g/mol. Its IUPAC name is [bis(2-ethylhexyl)amino]oxymethanedithioic acid.

Molecular Properties

Compound Name[bis(2-ethylhexyl)amino]oxymethanedithioic acid
PubChem CID87721490
Molecular FormulaC17H35NOS2
Molecular Weight333.61 g/mol
Exact Mass333.22
IUPAC Name[bis(2-ethylhexyl)amino]oxymethanedithioic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)OC(=S)S
InChIInChI=1S/C17H35NOS2/c1-5-9-11-15(7-3)13-18(19-17(20)21)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,20,21)
InChIKeyZWJHHUOTLLCHNI-UHFFFAOYSA-N
XLogP5.87
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
CID 18173000
tetrakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum(4+)
CID 14251989
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
N-dimethoxysilyl-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 131722118
2-[2-[bis(2-ethylhexyl)amino]-2-sulfanylideneethoxy]acetamide
CID 175930212
2-ethyl-N-(2-ethylhexyl)-N-heptan-3-ylhexan-1-amine
CID 170537476
(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425
2-[2-ethylhexyl(2-hydroxyethoxy)amino]oxyethanol
CID 87223542
9-ethyl-N,N-bis(sulfanyl)tridecanethioamide
CID 175163946
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279

Frequently Asked Questions

What is the IUPAC name of [bis(2-ethylhexyl)amino]oxymethanedithioic acid?
The IUPAC name of [bis(2-ethylhexyl)amino]oxymethanedithioic acid (CID 87721490) is [bis(2-ethylhexyl)amino]oxymethanedithioic acid.
What is the SMILES notation for [bis(2-ethylhexyl)amino]oxymethanedithioic acid?
The canonical SMILES for [bis(2-ethylhexyl)amino]oxymethanedithioic acid is CCCCC(CC)CN(CC(CC)CCCC)OC(=S)S.
What is the InChIKey of [bis(2-ethylhexyl)amino]oxymethanedithioic acid?
The InChIKey is ZWJHHUOTLLCHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NOS2/c1-5-9-11-15(7-3)13-18(19-17(20)21)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,20,21).
What are the key properties of [bis(2-ethylhexyl)amino]oxymethanedithioic acid?
[bis(2-ethylhexyl)amino]oxymethanedithioic acid has a molecular weight of 333.61 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-ethylhexyl)amino]oxymethanedithioic acid is sourced from PubChem (CID 87721490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).