6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H10BrNO2S — CID 61299156

IUPAC6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccccc2Br)nc1
InChIInChI=1S/C13H10BrNO2S/c14-11-4-2-1-3-10(11)8-18-12-6-5-9(7-15-12)13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyNWSKRPFKHFZYCY-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.83
Rot. Bonds4

About 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61299156) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61299156
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccccc2Br)nc1
InChIInChI=1S/C13H10BrNO2S/c14-11-4-2-1-3-10(11)8-18-12-6-5-9(7-15-12)13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyNWSKRPFKHFZYCY-UHFFFAOYSA-N
XLogP3.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60632029
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61299527
6-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79704274
6-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 61420530
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61304753
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304958
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 61299156) is 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2ccccc2Br)nc1.
What is the InChIKey of 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is NWSKRPFKHFZYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-11-4-2-1-3-10(11)8-18-12-6-5-9(7-15-12)13(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 324.20 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61299156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).