1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine

C10H19NO2S2 — CID 80599834

IUPAC1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCCCS2)C1
InChIInChI=1S/C10H19NO2S2/c12-15(13)6-4-9(8-15)11-7-10-3-1-2-5-14-10/h9-11H,1-8H2
InChIKeyVKNQFXLMCWEFSX-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.05
Rot. Bonds3

About 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine

1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine (PubChem CID 80599834) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
PubChem CID80599834
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCCCS2)C1
InChIInChI=1S/C10H19NO2S2/c12-15(13)6-4-9(8-15)11-7-10-3-1-2-5-14-10/h9-11H,1-8H2
InChIKeyVKNQFXLMCWEFSX-UHFFFAOYSA-N
XLogP1.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol
CID 80599907
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201
N-[(3-aminocyclopentyl)methyl]-1,1-dioxothiolan-3-amine
CID 105491866
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
(3R)-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 7129043
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one
CID 60727214

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine (CID 80599834) is 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine is O=S1(=O)CCC(NCC2CCCCS2)C1.
What is the InChIKey of 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine?
The InChIKey is VKNQFXLMCWEFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c12-15(13)6-4-9(8-15)11-7-10-3-1-2-5-14-10/h9-11H,1-8H2.
What are the key properties of 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine?
1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine has a molecular weight of 249.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 80599834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).