imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane

C9H20N2OS — CID 166562090

IUPACimino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)C1CN(CCC(C)C)C1
InChIInChI=1S/C9H20N2OS/c1-8(2)4-5-11-6-9(7-11)13(3,10)12/h8-10H,4-7H2,1-3H3
InChIKeyNKQABWCIFPAYTE-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.39
Rot. Bonds4

About imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane

imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane (PubChem CID 166562090) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane
PubChem CID166562090
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Nameimino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)C1CN(CCC(C)C)C1
InChIInChI=1S/C9H20N2OS/c1-8(2)4-5-11-6-9(7-11)13(3,10)12/h8-10H,4-7H2,1-3H3
InChIKeyNKQABWCIFPAYTE-UHFFFAOYSA-N
XLogP1.39
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane (CID 166562090) is imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane is [H]N=S(C)(=O)C1CN(CCC(C)C)C1.
What is the InChIKey of imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane?
The InChIKey is NKQABWCIFPAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-8(2)4-5-11-6-9(7-11)13(3,10)12/h8-10H,4-7H2,1-3H3.
What are the key properties of imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane?
imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane has a molecular weight of 204.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[1-(3-methylbutyl)azetidin-3-yl]-oxo-λ6-sulfane is sourced from PubChem (CID 166562090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).