N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide

C₁₂H₁₄ClNO₂S — CID 110859499

About N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide

N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide (PubChem CID 110859499) has the molecular formula C₁₂H₁₄ClNO₂S and a molecular weight of 271.77 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
• PubChem CID: 110859499
• Molecular Formula: C₁₂H₁₄ClNO₂S
• Molecular Weight: 271.77 g/mol
• Exact Mass: 271.04
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2CCSC2)cc1Cl
• InChI: InChI=1S/C12H14ClNO2S/c1-16-11-3-2-9(6-10(11)13)14-12(15)8-4-5-17-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)
• InChIKey: YYDPBFIILWCTRR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.77
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide (CID 110859499) is N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide is COc1ccc(NC(=O)C2CCSC2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide?

The InChIKey is YYDPBFIILWCTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-16-11-3-2-9(6-10(11)13)14-12(15)8-4-5-17-7-8/h2-3,6,8H,4-5,7H2,1H3,(H,14,15).

What are the key properties of N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide?

N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide has a molecular weight of 271.77 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide is sourced from PubChem (CID 110859499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110859499 — identifiers, structure, computed properties (public domain)

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