(NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine

C5H11NOS — CID 6432885

IUPAC(NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine
SMILESCC/C(CSC)=N\O
InChIInChI=1S/C5H11NOS/c1-3-5(6-7)4-8-2/h7H,3-4H2,1-2H3/b6-5+
InChIKeyNMHJJFOQFIAKEN-AATRIKPKSA-N
MW133.22 g/mol
LogP1.59
Rot. Bonds3

About (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine

(NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine (PubChem CID 6432885) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine
PubChem CID6432885
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name(NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine
SMILESCC/C(CSC)=N\O
InChIInChI=1S/C5H11NOS/c1-3-5(6-7)4-8-2/h7H,3-4H2,1-2H3/b6-5+
InChIKeyNMHJJFOQFIAKEN-AATRIKPKSA-N
XLogP1.59
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 51.59
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'}

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Related Compounds

2-Butanone, 3,3-dimethyl-1-(methylthio)-, oxime
CID 6518735
Tetrahydrothiopyran-4-one oxime
CID 237774
2-Butanone, 3-(methylthio)-, oxime
CID 2794915
3,3-Dimethyl-1-(methylsulfanyl)butan-2-one oxime
CID 5361040
3,3-Bis(methylthio)butan-2-one oxime
CID 6366532
2-Methylthio-cyclohexanone oxime
CID 139063779
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
Thioxan-3-one, oxime
CID 5708639
2-(a-Oximinoethyl)-2-methylthiirane
CID 12956327

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine (CID 6432885) is (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine is CC/C(CSC)=N\O.
What is the InChIKey of (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine?
The InChIKey is NMHJJFOQFIAKEN-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NOS/c1-3-5(6-7)4-8-2/h7H,3-4H2,1-2H3/b6-5+.
What are the key properties of (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine?
(NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine has a molecular weight of 133.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1-methylsulfanylbutan-2-ylidene)hydroxylamine is sourced from PubChem (CID 6432885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).