1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide

C9H18N2OS — CID 158941803

IUPAC1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide
SMILES[H]N=S1(=O)CCC1C1CN(C(C)C)C1
InChIInChI=1S/C9H18N2OS/c1-7(2)11-5-8(6-11)9-3-4-13(9,10)12/h7-10H,3-6H2,1-2H3
InChIKeyJKIOBAYKGCPGLK-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.15
Rot. Bonds2

About 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide

1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide (PubChem CID 158941803) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide.

Molecular Properties

Compound Name1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide
PubChem CID158941803
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide
SMILES[H]N=S1(=O)CCC1C1CN(C(C)C)C1
InChIInChI=1S/C9H18N2OS/c1-7(2)11-5-8(6-11)9-3-4-13(9,10)12/h7-10H,3-6H2,1-2H3
InChIKeyJKIOBAYKGCPGLK-UHFFFAOYSA-N
XLogP1.15
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-Methylcyclobutyl)methyl]-2lambda4-thia-5-azabicyclo[2.2.0]hexane 2-oxide
CID 123496211
2-(2-Propan-2-ylazetidin-1-yl)ethanesulfinamide
CID 137516669
(4R)-5-[(3-methylcyclobutyl)methyl]-2lambda4-thia-5-azabicyclo[2.2.0]hexane 2-oxide
CID 144193552
Imino-methyl-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)methyl]-oxo-lambda6-sulfane
CID 166834505
(2-Ethyl-2-azaspiro[3.3]heptan-6-yl)methyl-imino-methyl-oxo-lambda6-sulfane
CID 167284299

Frequently Asked Questions

What is the IUPAC name of 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide?
The IUPAC name of 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide (CID 158941803) is 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide.
What is the SMILES notation for 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide?
The canonical SMILES for 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide is [H]N=S1(=O)CCC1C1CN(C(C)C)C1.
What is the InChIKey of 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide?
The InChIKey is JKIOBAYKGCPGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(2)11-5-8(6-11)9-3-4-13(9,10)12/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide?
1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide has a molecular weight of 202.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-2-(1-propan-2-ylazetidin-3-yl)thietane 1-oxide is sourced from PubChem (CID 158941803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).