(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate

C6H12N2O6S2 — CID 167046402

IUPAC(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
SMILESCS(=O)(=O)N(N)C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O6S2/c1-15(10,11)8(7)6(9)14-5-2-3-16(12,13)4-5/h5H,2-4,7H2,1H3
InChIKeyYMXLXLZMHWDVPB-UHFFFAOYSA-N
MW272.30 g/mol
LogP-1.55
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate

(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate (PubChem CID 167046402) has the molecular formula C6H12N2O6S2 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
PubChem CID167046402
Molecular FormulaC6H12N2O6S2
Molecular Weight272.30 g/mol
Exact Mass272.01
IUPAC Name(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
SMILESCS(=O)(=O)N(N)C(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O6S2/c1-15(10,11)8(7)6(9)14-5-2-3-16(12,13)4-5/h5H,2-4,7H2,1H3
InChIKeyYMXLXLZMHWDVPB-UHFFFAOYSA-N
XLogP-1.55
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxothiolan-3-yl) N-amino-N-ethenylsulfonylcarbamate
CID 167046399
(1,1-dioxothiolan-3-yl) N-amino-N-dimethoxyphosphorylcarbamate
CID 167046451
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(5-fluoro-2,2-dioxooxathiolan-4-yl) N-amino-N-methylsulfonylcarbamate
CID 167046425
(1,1-dioxothiolan-3-yl) N-amino-N-[bis(2,2,2-trifluoroethoxy)phosphoryl]carbamate
CID 167046449
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
3-but-2-en-2-yloxythiolane 1,1-dioxide
CID 70631356
[(3R)-1,1-dioxothiolan-3-yl] sulfate
CID 7058872
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 166570820
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate?
The IUPAC name of (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate (CID 167046402) is (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate is CS(=O)(=O)N(N)C(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate?
The InChIKey is YMXLXLZMHWDVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S2/c1-15(10,11)8(7)6(9)14-5-2-3-16(12,13)4-5/h5H,2-4,7H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate?
(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate has a molecular weight of 272.30 g/mol, XLogP of -1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate is sourced from PubChem (CID 167046402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).