4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid

C12H17NO2S — CID 107760823

IUPAC4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCCC(C)CSCc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H17NO2S/c1-3-9(2)7-16-8-10-4-5-13-11(6-10)12(14)15/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyWYSSLZCGOJPPMF-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.06
Rot. Bonds6

About 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid

4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 107760823) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID107760823
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCCC(C)CSCc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H17NO2S/c1-3-9(2)7-16-8-10-4-5-13-11(6-10)12(14)15/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyWYSSLZCGOJPPMF-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63884403
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811
4-docosylpyridine-2-carboxylic acid
CID 174759337
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115
4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63886335
4-butan-2-yloxypyridine-2-carboxylic acid
CID 60903768
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376
4-(2-methylpropylsulfanylmethyl)pyridine-2-carboximidamide
CID 63881662
4-(aminomethyl)pyridine-2-carboxylic acid;hydrochloride
CID 139035417
[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
2-methyl-3-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]propan-1-ol
CID 66103427

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid (CID 107760823) is 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid is CCC(C)CSCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is WYSSLZCGOJPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-9(2)7-16-8-10-4-5-13-11(6-10)12(14)15/h4-6,9H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid?
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 107760823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).