(NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine

C6H12N2O4S2 — CID 136791176

IUPAC(NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine
SMILESC[S@](=O)CC(=N/O)/C(C[S@@](C)=O)=N\O
InChIInChI=1S/C6H12N2O4S2/c1-13(11)3-5(7-9)6(8-10)4-14(2)12/h9-10H,3-4H2,1-2H3/b7-5-,8-6-/t13-,14+
InChIKeyFUCQNNPPINQEQN-DLISLWQXSA-N
MW240.31 g/mol
LogP-0.60
Rot. Bonds5

About (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine

(NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine (PubChem CID 136791176) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine
PubChem CID136791176
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC Name(NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine
SMILESC[S@](=O)CC(=N/O)/C(C[S@@](C)=O)=N\O
InChIInChI=1S/C6H12N2O4S2/c1-13(11)3-5(7-9)6(8-10)4-14(2)12/h9-10H,3-4H2,1-2H3/b7-5-,8-6-/t13-,14+
InChIKeyFUCQNNPPINQEQN-DLISLWQXSA-N
XLogP-0.60
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

2-methyl-3-methylsulfinylprop-1-ene
CID 89314117
2-methyl-1-methylsulfinylbut-2-ene
CID 173494774
2-fluoro-3-methylsulfinylprop-1-ene
CID 144552497
2-hydroxyiminopropane-1-sulfinate
CID 174297142
(3E)-3-hydroxyimino-6-methylhept-6-en-2-one
CID 14225426
4,4-dimethyl-1-methylsulfinylpentan-2-one
CID 14489832
sodium;hydride;methylsulfinylmethanol
CID 173447451
2-[(2-methylsulfinylacetyl)amino]acetic acid
CID 84656850
3-methylsulfinylpropane-1,2-diol
CID 22377909
hydrogen peroxide;methylsulfinylmethane
CID 175320935
CID 173053941
CID 173053941
ethane-1,2-diol;methylsulfinylmethane
CID 18757553

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine (CID 136791176) is (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine is C[S@](=O)CC(=N/O)/C(C[S@@](C)=O)=N\O.
What is the InChIKey of (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine?
The InChIKey is FUCQNNPPINQEQN-DLISLWQXSA-N. The full InChI is InChI=1S/C6H12N2O4S2/c1-13(11)3-5(7-9)6(8-10)4-14(2)12/h9-10H,3-4H2,1-2H3/b7-5-,8-6-/t13-,14+.
What are the key properties of (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine?
(NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine has a molecular weight of 240.31 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3E)-3-hydroxyimino-1-[(S)-methylsulfinyl]-4-[(R)-methylsulfinyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 136791176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).