1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid

C10H15NO3S — CID 62095410

IUPAC1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCCSCC2)CC1
InChIInChI=1S/C10H15NO3S/c12-8(10(2-3-10)9(13)14)11-4-1-6-15-7-5-11/h1-7H2,(H,13,14)
InChIKeyNEXFKFKOQRVEKQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.82
Rot. Bonds2

About 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid

1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 62095410) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID62095410
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCCSCC2)CC1
InChIInChI=1S/C10H15NO3S/c12-8(10(2-3-10)9(13)14)11-4-1-6-15-7-5-11/h1-7H2,(H,13,14)
InChIKeyNEXFKFKOQRVEKQ-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.82
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-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid (CID 62095410) is 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCCSCC2)CC1.
What is the InChIKey of 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is NEXFKFKOQRVEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-8(10(2-3-10)9(13)14)11-4-1-6-15-7-5-11/h1-7H2,(H,13,14).
What are the key properties of 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).