(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone

C12H20N2O2S — CID 104930782

IUPAC(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone
SMILESCC1CN(C(=O)C2CCCCS2)CCC1=NO
InChIInChI=1S/C12H20N2O2S/c1-9-8-14(6-5-10(9)13-16)12(15)11-4-2-3-7-17-11/h9,11,16H,2-8H2,1H3
InChIKeyIBADFKWAGDXOOK-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.97
Rot. Bonds1

About (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone

(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone (PubChem CID 104930782) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone
PubChem CID104930782
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone
SMILESCC1CN(C(=O)C2CCCCS2)CCC1=NO
InChIInChI=1S/C12H20N2O2S/c1-9-8-14(6-5-10(9)13-16)12(15)11-4-2-3-7-17-11/h9,11,16H,2-8H2,1H3
InChIKeyIBADFKWAGDXOOK-UHFFFAOYSA-N
XLogP1.97
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-bicyclo[4.1.0]heptanyl-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
CID 104930843
(4-hydroxyimino-3-methylpiperidin-1-yl)-(4-methylcyclohexyl)methanone
CID 104930803
3-cyclohexyl-1-(4-hydroxyimino-3-methylpiperidin-1-yl)propan-1-one
CID 104930829
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
1-(4-hydroxyimino-3-methylpiperidin-1-yl)butan-1-one
CID 104930760
[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126803
(4-bromo-3-methylpiperidin-1-yl)-(thiolan-2-yl)methanone
CID 114683554
[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595887
N-(1-cyclopentyl-3-methylpiperidin-4-ylidene)hydroxylamine
CID 104930985
(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
CID 107962412
1-(4-hydroxyimino-3-methylpiperidin-1-yl)-3-methoxypropan-1-one
CID 104930793

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone?
The IUPAC name of (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone (CID 104930782) is (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone.
What is the SMILES notation for (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone?
The canonical SMILES for (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone is CC1CN(C(=O)C2CCCCS2)CCC1=NO.
What is the InChIKey of (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone?
The InChIKey is IBADFKWAGDXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-8-14(6-5-10(9)13-16)12(15)11-4-2-3-7-17-11/h9,11,16H,2-8H2,1H3.
What are the key properties of (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone?
(4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone has a molecular weight of 256.37 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyimino-3-methylpiperidin-1-yl)-(thian-2-yl)methanone is sourced from PubChem (CID 104930782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).