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

C8H16N2O2S2 — CID 15387979

IUPAC(NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine
SMILESC/C(CSCCSC/C(C)=N/O)=N\O
InChIInChI=1S/C8H16N2O2S2/c1-7(9-11)5-13-3-4-14-6-8(2)10-12/h11-12H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyNCIQJRHFEGNUQR-FIFLTTCUSA-N
MW236.36 g/mol
LogP2.15
Rot. Bonds7

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

(NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine (PubChem CID 15387979) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine
PubChem CID15387979
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name(NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine
SMILESC/C(CSCCSC/C(C)=N/O)=N\O
InChIInChI=1S/C8H16N2O2S2/c1-7(9-11)5-13-3-4-14-6-8(2)10-12/h11-12H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyNCIQJRHFEGNUQR-FIFLTTCUSA-N
XLogP2.15
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine (CID 15387979) is (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine is C/C(CSCCSC/C(C)=N/O)=N\O.
What is the InChIKey of (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine?
The InChIKey is NCIQJRHFEGNUQR-FIFLTTCUSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-7(9-11)5-13-3-4-14-6-8(2)10-12/h11-12H,3-6H2,1-2H3/b9-7+,10-8+.
What are the key properties of (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine?
(NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine has a molecular weight of 236.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[2-[(2E)-2-hydroxyiminopropyl]sulfanylethylsulfanyl]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 15387979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).