(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine

C6H12N2O2S — CID 169174290

IUPAC(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine
SMILESC/C(CSC/C(C)=N/O)=N\O
InChIInChI=1S/C6H12N2O2S/c1-5(7-9)3-11-4-6(2)8-10/h9-10H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyINHDTIIOIHKLIX-KQQUZDAGSA-N
MW176.24 g/mol
LogP1.42
Rot. Bonds4

About (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine

(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine (PubChem CID 169174290) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine
PubChem CID169174290
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine
SMILESC/C(CSC/C(C)=N/O)=N\O
InChIInChI=1S/C6H12N2O2S/c1-5(7-9)3-11-4-6(2)8-10/h9-10H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyINHDTIIOIHKLIX-KQQUZDAGSA-N
XLogP1.42
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine (CID 169174290) is (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine is C/C(CSC/C(C)=N/O)=N\O.
What is the InChIKey of (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine?
The InChIKey is INHDTIIOIHKLIX-KQQUZDAGSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-5(7-9)3-11-4-6(2)8-10/h9-10H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine?
(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine has a molecular weight of 176.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine is sourced from PubChem (CID 169174290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).