(NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine

C5H9NOS — CID 12956327

IUPAC(NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)C1(C)CS1
InChIInChI=1S/C5H9NOS/c1-4(6-7)5(2)3-8-5/h7H,3H2,1-2H3/b6-4+
InChIKeyPUEFDAUNNXVORF-GQCTYLIASA-N
MW131.20 g/mol
LogP1.34
Rot. Bonds1

About (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine

(NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine (PubChem CID 12956327) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine
PubChem CID12956327
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name(NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)C1(C)CS1
InChIInChI=1S/C5H9NOS/c1-4(6-7)5(2)3-8-5/h7H,3H2,1-2H3/b6-4+
InChIKeyPUEFDAUNNXVORF-GQCTYLIASA-N
XLogP1.34
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Butanone, 3,3-dimethyl-1-(methylthio)-, oxime
CID 6518735
2-Butanone, 3-(methylthio)-, oxime
CID 2794915
3,3-Dimethyl-1-(methylsulfanyl)butan-2-one oxime
CID 5361040
3-(Methylsulfanyl)butan-2-one oxime
CID 5712107
1-Methylthio-3,3-dimethyl-2-butanone oxime
CID 38232
3-(Methylthio)butan-2-one oxime
CID 5745504
(NZ)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine
CID 6365421
1-(Methylthio)butan-2-one oxime
CID 6432885
Methyl(2-methylthioethyl)ketone oxime
CID 85711716
3-Methyl-5-thiahexan-2-one oxime
CID 86102188
1,1-Bis(methylthiomethyl)propan-2-one oxime
CID 86102189
2-(alpha-Oximinoethyl)-2-methylthiirane
CID 129871635

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine (CID 12956327) is (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine is C/C(=N\O)C1(C)CS1.
What is the InChIKey of (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine?
The InChIKey is PUEFDAUNNXVORF-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NOS/c1-4(6-7)5(2)3-8-5/h7H,3H2,1-2H3/b6-4+.
What are the key properties of (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine has a molecular weight of 131.20 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(2-methylthiiran-2-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 12956327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).