2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid

C14H19NO2S2 — CID 113488278

IUPAC2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid
SMILESCSc1cccc(NCC2CCSCC2)c1C(=O)O
InChIInChI=1S/C14H19NO2S2/c1-18-12-4-2-3-11(13(12)14(16)17)15-9-10-5-7-19-8-6-10/h2-4,10,15H,5-9H2,1H3,(H,16,17)
InChIKeyFPYDCWJFUKUYCY-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.66
Rot. Bonds5

About 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid

2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid (PubChem CID 113488278) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid
PubChem CID113488278
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid
SMILESCSc1cccc(NCC2CCSCC2)c1C(=O)O
InChIInChI=1S/C14H19NO2S2/c1-18-12-4-2-3-11(13(12)14(16)17)15-9-10-5-7-19-8-6-10/h2-4,10,15H,5-9H2,1H3,(H,16,17)
InChIKeyFPYDCWJFUKUYCY-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid?
The IUPAC name of 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid (CID 113488278) is 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid?
The canonical SMILES for 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid is CSc1cccc(NCC2CCSCC2)c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid?
The InChIKey is FPYDCWJFUKUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-18-12-4-2-3-11(13(12)14(16)17)15-9-10-5-7-19-8-6-10/h2-4,10,15H,5-9H2,1H3,(H,16,17).
What are the key properties of 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid?
2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 113488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).