(ditert-butylamino)oxymethanedithioic acid

C9H19NOS2 — CID 87721480

IUPAC(ditert-butylamino)oxymethanedithioic acid
SMILESCC(C)(C)N(OC(=S)S)C(C)(C)C
InChIInChI=1S/C9H19NOS2/c1-8(2,3)10(9(4,5)6)11-7(12)13/h1-6H3,(H,12,13)
InChIKeyNLDCPDCQCFYLLH-UHFFFAOYSA-N
MW221.39 g/mol
LogP3.03
Rot. Bonds1

About (ditert-butylamino)oxymethanedithioic acid

(ditert-butylamino)oxymethanedithioic acid (PubChem CID 87721480) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is (ditert-butylamino)oxymethanedithioic acid.

Molecular Properties

Compound Name(ditert-butylamino)oxymethanedithioic acid
PubChem CID87721480
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name(ditert-butylamino)oxymethanedithioic acid
SMILESCC(C)(C)N(OC(=S)S)C(C)(C)C
InChIInChI=1S/C9H19NOS2/c1-8(2,3)10(9(4,5)6)11-7(12)13/h1-6H3,(H,12,13)
InChIKeyNLDCPDCQCFYLLH-UHFFFAOYSA-N
XLogP3.03
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of (ditert-butylamino)oxymethanedithioic acid?
The IUPAC name of (ditert-butylamino)oxymethanedithioic acid (CID 87721480) is (ditert-butylamino)oxymethanedithioic acid.
What is the SMILES notation for (ditert-butylamino)oxymethanedithioic acid?
The canonical SMILES for (ditert-butylamino)oxymethanedithioic acid is CC(C)(C)N(OC(=S)S)C(C)(C)C.
What is the InChIKey of (ditert-butylamino)oxymethanedithioic acid?
The InChIKey is NLDCPDCQCFYLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-8(2,3)10(9(4,5)6)11-7(12)13/h1-6H3,(H,12,13).
What are the key properties of (ditert-butylamino)oxymethanedithioic acid?
(ditert-butylamino)oxymethanedithioic acid has a molecular weight of 221.39 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (ditert-butylamino)oxymethanedithioic acid is sourced from PubChem (CID 87721480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).