1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone

C12H20N2O2S2 — CID 136561663

IUPAC1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone
SMILESO=C(C1CSCCS1)N1CC(NC2CCOC2)C1
InChIInChI=1S/C12H20N2O2S2/c15-12(11-8-17-3-4-18-11)14-5-10(6-14)13-9-1-2-16-7-9/h9-11,13H,1-8H2
InChIKeyYWIRAENRLSSCBH-UHFFFAOYSA-N
MW288.44 g/mol
LogP0.42
Rot. Bonds3

About 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone

1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone (PubChem CID 136561663) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone
PubChem CID136561663
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone
SMILESO=C(C1CSCCS1)N1CC(NC2CCOC2)C1
InChIInChI=1S/C12H20N2O2S2/c15-12(11-8-17-3-4-18-11)14-5-10(6-14)13-9-1-2-16-7-9/h9-11,13H,1-8H2
InChIKeyYWIRAENRLSSCBH-UHFFFAOYSA-N
XLogP0.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone?
The IUPAC name of 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone (CID 136561663) is 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone.
What is the SMILES notation for 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone?
The canonical SMILES for 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone is O=C(C1CSCCS1)N1CC(NC2CCOC2)C1.
What is the InChIKey of 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone?
The InChIKey is YWIRAENRLSSCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c15-12(11-8-17-3-4-18-11)14-5-10(6-14)13-9-1-2-16-7-9/h9-11,13H,1-8H2.
What are the key properties of 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone?
1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone has a molecular weight of 288.44 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-[3-(oxolan-3-ylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 136561663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).