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

C9H13NO4S — CID 62095102

IUPAC1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCS(=O)CC2)CC1
InChIInChI=1S/C9H13NO4S/c11-7(9(1-2-9)8(12)13)10-3-5-15(14)6-4-10/h1-6H2,(H,12,13)
InChIKeyDKDTZIMQTCBMPR-UHFFFAOYSA-N
MW231.27 g/mol
LogP-0.56
Rot. Bonds2

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

1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 62095102) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID62095102
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCS(=O)CC2)CC1
InChIInChI=1S/C9H13NO4S/c11-7(9(1-2-9)8(12)13)10-3-5-15(14)6-4-10/h1-6H2,(H,12,13)
InChIKeyDKDTZIMQTCBMPR-UHFFFAOYSA-N
XLogP-0.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid (CID 62095102) is 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCS(=O)CC2)CC1.
What is the InChIKey of 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is DKDTZIMQTCBMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-7(9(1-2-9)8(12)13)10-3-5-15(14)6-4-10/h1-6H2,(H,12,13).
What are the key properties of 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid?
1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1,4-thiazinane-4-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).