N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine

C10H19NO3S — CID 61019458

IUPACN-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCCOC2)C1
InChIInChI=1S/C10H19NO3S/c12-15(13)5-3-10(8-15)11-6-9-2-1-4-14-7-9/h9-11H,1-8H2
InChIKeyDOKPWGGWCCQCKC-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.19
Rot. Bonds3

About N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine

N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine (PubChem CID 61019458) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine
PubChem CID61019458
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC NameN-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCCOC2)C1
InChIInChI=1S/C10H19NO3S/c12-15(13)5-3-10(8-15)11-6-9-2-1-4-14-7-9/h9-11H,1-8H2
InChIKeyDOKPWGGWCCQCKC-UHFFFAOYSA-N
XLogP0.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.19
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-dioxothiolan-3-amine?
The IUPAC name of N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine (CID 61019458) is N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC2CCCOC2)C1.
What is the InChIKey of N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is DOKPWGGWCCQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c12-15(13)5-3-10(8-15)11-6-9-2-1-4-14-7-9/h9-11H,1-8H2.
What are the key properties of N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine?
N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 233.33 g/mol, XLogP of 0.19, 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-dioxothiolan-3-amine is sourced from PubChem (CID 61019458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).