(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate

C7H10N2O7S2 — CID 167046279

IUPAC(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate
SMILESC#CCS(=O)(=O)N(N)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H10N2O7S2/c1-2-3-17(11,12)9(8)7(10)16-6-4-15-18(13,14)5-6/h1,6H,3-5,8H2
InChIKeyVLTAKQRHHJZJLL-UHFFFAOYSA-N
MW298.30 g/mol
LogP-2.01
Rot. Bonds3

About (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate

(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate (PubChem CID 167046279) has the molecular formula C7H10N2O7S2 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate
PubChem CID167046279
Molecular FormulaC7H10N2O7S2
Molecular Weight298.30 g/mol
Exact Mass297.99
IUPAC Name(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate
SMILESC#CCS(=O)(=O)N(N)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H10N2O7S2/c1-2-3-17(11,12)9(8)7(10)16-6-4-15-18(13,14)5-6/h1,6H,3-5,8H2
InChIKeyVLTAKQRHHJZJLL-UHFFFAOYSA-N
XLogP-2.01
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-2.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate
CID 155228865
(2,2-dioxooxathiolan-4-yl) but-2-enoate
CID 123288602
(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate
CID 90002294
(5-fluoro-2,2-dioxooxathiolan-4-yl) N-amino-N-methylsulfonylcarbamate
CID 167046425
(1,1-dioxothiolan-3-yl) N-amino-N-methylsulfonylcarbamate
CID 167046402
4-ethoxyoxathiolane 2,2-dioxide
CID 166918828
(1,1-dioxothiolan-3-yl) N-amino-N-ethenylsulfonylcarbamate
CID 167046399
(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
CID 90002792
4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane
CID 89314118
4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
CID 172548148
cyclohexyl 2-prop-2-ynylsulfonylbutanoate
CID 82368973

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate (CID 167046279) is (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate is C#CCS(=O)(=O)N(N)C(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate?
The InChIKey is VLTAKQRHHJZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O7S2/c1-2-3-17(11,12)9(8)7(10)16-6-4-15-18(13,14)5-6/h1,6H,3-5,8H2.
What are the key properties of (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate?
(2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate has a molecular weight of 298.30 g/mol, XLogP of -2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) N-amino-N-prop-2-ynylsulfonylcarbamate is sourced from PubChem (CID 167046279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).