N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine

C9H17NO4S2 — CID 61057897

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(CNC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H17NO4S2/c11-15(12)3-1-8(6-15)5-10-9-2-4-16(13,14)7-9/h8-10H,1-7H2
InChIKeyYKPNPGWTXJHTLJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.80
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 61057897) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID61057897
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(CNC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H17NO4S2/c11-15(12)3-1-8(6-15)5-10-9-2-4-16(13,14)7-9/h8-10H,1-7H2
InChIKeyYKPNPGWTXJHTLJ-UHFFFAOYSA-N
XLogP-0.80
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-aminocyclopentyl)methyl]-1,1-dioxothiolan-3-amine
CID 105491866
4-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclohexan-1-amine
CID 60733471
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine
CID 95212523
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
3-(4-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclobutan-1-amine
CID 61058760
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one
CID 60727214
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 61057897) is N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(CNC2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is YKPNPGWTXJHTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c11-15(12)3-1-8(6-15)5-10-9-2-4-16(13,14)7-9/h8-10H,1-7H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 267.37 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 61057897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).