N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine

C12H24N2O2S — CID 134158555

IUPACN-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine
SMILESCCCCCCSCC(C(C)=NO)C(C)=NO
InChIInChI=1S/C12H24N2O2S/c1-4-5-6-7-8-17-9-12(10(2)13-15)11(3)14-16/h12,15-16H,4-9H2,1-3H3
InChIKeyIBASAOXEYGTUSU-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.62
Rot. Bonds9

About N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine

N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine (PubChem CID 134158555) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine
PubChem CID134158555
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameN-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine
SMILESCCCCCCSCC(C(C)=NO)C(C)=NO
InChIInChI=1S/C12H24N2O2S/c1-4-5-6-7-8-17-9-12(10(2)13-15)11(3)14-16/h12,15-16H,4-9H2,1-3H3
InChIKeyIBASAOXEYGTUSU-UHFFFAOYSA-N
XLogP3.62
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(3-decylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 3258367
N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3615202
N-(3-cyclohexylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 4231563
(NZ)-N-(3-decylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 5774989
(NZ)-N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
CID 5875847
(NZ)-N-(3-cyclohexylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 6043304
3-(2-Hexylthioethylthio)-2-(hydroxyimino)-3-methylbutane
CID 9628096
3-Cyclohexylthio-2-(hydroxyimino)-3-methylbutane
CID 9654132
3-Decylthio-2-(hydroxyimino)-3-methylbutane
CID 9661682

Frequently Asked Questions

What is the IUPAC name of N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine?
The IUPAC name of N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine (CID 134158555) is N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine is CCCCCCSCC(C(C)=NO)C(C)=NO.
What is the InChIKey of N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine?
The InChIKey is IBASAOXEYGTUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-5-6-7-8-17-9-12(10(2)13-15)11(3)14-16/h12,15-16H,4-9H2,1-3H3.
What are the key properties of N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine?
N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine has a molecular weight of 260.40 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hexylsulfanylmethyl)-4-hydroxyiminopentan-2-ylidene]hydroxylamine is sourced from PubChem (CID 134158555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).