4-(2-chloroanilino)thiane-4-carboxylic acid

C12H14ClNO2S — CID 61319012

IUPAC4-(2-chloroanilino)thiane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2Cl)CCSCC1
InChIInChI=1S/C12H14ClNO2S/c13-9-3-1-2-4-10(9)14-12(11(15)16)5-7-17-8-6-12/h1-4,14H,5-8H2,(H,15,16)
InChIKeyQEBYGYTUJQKYDB-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.10
Rot. Bonds3

About 4-(2-chloroanilino)thiane-4-carboxylic acid

4-(2-chloroanilino)thiane-4-carboxylic acid (PubChem CID 61319012) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-(2-chloroanilino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroanilino)thiane-4-carboxylic acid
PubChem CID61319012
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name4-(2-chloroanilino)thiane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2Cl)CCSCC1
InChIInChI=1S/C12H14ClNO2S/c13-9-3-1-2-4-10(9)14-12(11(15)16)5-7-17-8-6-12/h1-4,14H,5-8H2,(H,15,16)
InChIKeyQEBYGYTUJQKYDB-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)thiane-4-carboxylic acid?
The IUPAC name of 4-(2-chloroanilino)thiane-4-carboxylic acid (CID 61319012) is 4-(2-chloroanilino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(2-chloroanilino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(2-chloroanilino)thiane-4-carboxylic acid is O=C(O)C1(Nc2ccccc2Cl)CCSCC1.
What is the InChIKey of 4-(2-chloroanilino)thiane-4-carboxylic acid?
The InChIKey is QEBYGYTUJQKYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c13-9-3-1-2-4-10(9)14-12(11(15)16)5-7-17-8-6-12/h1-4,14H,5-8H2,(H,15,16).
What are the key properties of 4-(2-chloroanilino)thiane-4-carboxylic acid?
4-(2-chloroanilino)thiane-4-carboxylic acid has a molecular weight of 271.77 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)thiane-4-carboxylic acid is sourced from PubChem (CID 61319012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).