(NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine

C10H20N2O2S2 — CID 177456846

IUPAC(NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine
SMILESC/C(CCSCCSCC/C(C)=N/O)=N\O
InChIInChI=1S/C10H20N2O2S2/c1-9(11-13)3-5-15-7-8-16-6-4-10(2)12-14/h13-14H,3-8H2,1-2H3/b11-9+,12-10+
InChIKeyYZXVAZXXYZWAGV-WGDLNXRISA-N
MW264.42 g/mol
LogP2.93
Rot. Bonds9

About (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine

(NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine (PubChem CID 177456846) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine
PubChem CID177456846
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name(NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine
SMILESC/C(CCSCCSCC/C(C)=N/O)=N\O
InChIInChI=1S/C10H20N2O2S2/c1-9(11-13)3-5-15-7-8-16-6-4-10(2)12-14/h13-14H,3-8H2,1-2H3/b11-9+,12-10+
InChIKeyYZXVAZXXYZWAGV-WGDLNXRISA-N
XLogP2.93
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 52.93
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-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine (CID 177456846) is (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine is C/C(CCSCCSCC/C(C)=N/O)=N\O.
What is the InChIKey of (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine?
The InChIKey is YZXVAZXXYZWAGV-WGDLNXRISA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-9(11-13)3-5-15-7-8-16-6-4-10(2)12-14/h13-14H,3-8H2,1-2H3/b11-9+,12-10+.
What are the key properties of (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine?
(NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine has a molecular weight of 264.42 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-[2-[(3E)-3-hydroxyiminobutyl]sulfanylethylsulfanyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 177456846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).