N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine

C11H21NO3S — CID 61019683

IUPACN-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC2CCCOC2)CC1
InChIInChI=1S/C11H21NO3S/c13-16(14)6-3-11(4-7-16)12-8-10-2-1-5-15-9-10/h10-12H,1-9H2
InChIKeyYLVPHQUIRALBPJ-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.58
Rot. Bonds3

About N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine

N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine (PubChem CID 61019683) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine
PubChem CID61019683
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameN-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC2CCCOC2)CC1
InChIInChI=1S/C11H21NO3S/c13-16(14)6-3-11(4-7-16)12-8-10-2-1-5-15-9-10/h10-12H,1-9H2
InChIKeyYLVPHQUIRALBPJ-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine (CID 61019683) is N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCC2CCCOC2)CC1.
What is the InChIKey of N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine?
The InChIKey is YLVPHQUIRALBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-16(14)6-3-11(4-7-16)12-8-10-2-1-5-15-9-10/h10-12H,1-9H2.
What are the key properties of N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine?
N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine has a molecular weight of 247.36 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 61019683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).