2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid

C10H12ClNO2S — CID 107063650

IUPAC2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
SMILESCC(C)(C)Sc1nccc(C(=O)O)c1Cl
InChIInChI=1S/C10H12ClNO2S/c1-10(2,3)15-8-7(11)6(9(13)14)4-5-12-8/h4-5H,1-3H3,(H,13,14)
InChIKeyIGTUMONSRULQEP-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.32
Rot. Bonds2

About 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid

2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid (PubChem CID 107063650) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
PubChem CID107063650
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
SMILESCC(C)(C)Sc1nccc(C(=O)O)c1Cl
InChIInChI=1S/C10H12ClNO2S/c1-10(2,3)15-8-7(11)6(9(13)14)4-5-12-8/h4-5H,1-3H3,(H,13,14)
InChIKeyIGTUMONSRULQEP-UHFFFAOYSA-N
XLogP3.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid (CID 107063650) is 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid is CC(C)(C)Sc1nccc(C(=O)O)c1Cl.
What is the InChIKey of 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid?
The InChIKey is IGTUMONSRULQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-10(2,3)15-8-7(11)6(9(13)14)4-5-12-8/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid?
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid has a molecular weight of 245.73 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 107063650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).