1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid

C9H13NO5S — CID 62096253

IUPAC1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C9H13NO5S/c11-7(9(1-2-9)8(12)13)10-3-5-16(14,15)6-4-10/h1-6H2,(H,12,13)
InChIKeyBUUCBONSRBGXQB-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.89
Rot. Bonds2

About 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid

1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 62096253) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID62096253
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C9H13NO5S/c11-7(9(1-2-9)8(12)13)10-3-5-16(14,15)6-4-10/h1-6H2,(H,12,13)
InChIKeyBUUCBONSRBGXQB-UHFFFAOYSA-N
XLogP-0.89
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid (CID 62096253) is 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is BUUCBONSRBGXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c11-7(9(1-2-9)8(12)13)10-3-5-16(14,15)6-4-10/h1-6H2,(H,12,13).
What are the key properties of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).