3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid

C17H19NO3S — CID 11962474

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid
SMILESCc1c(Sc2ccncc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C17H19NO3S/c1-10-13(22-11-5-7-18-8-6-11)9-12(17(2,3)4)15(19)14(10)16(20)21/h5-9,19H,1-4H3,(H,20,21)
InChIKeyPFSKJKDVBIEFNC-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.24
Rot. Bonds3

About 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid

3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid (PubChem CID 11962474) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid
PubChem CID11962474
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid
SMILESCc1c(Sc2ccncc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C17H19NO3S/c1-10-13(22-11-5-7-18-8-6-11)9-12(17(2,3)4)15(19)14(10)16(20)21/h5-9,19H,1-4H3,(H,20,21)
InChIKeyPFSKJKDVBIEFNC-UHFFFAOYSA-N
XLogP4.24
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 87622690
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
CID 11962435
3-tert-butyl-2,5,6-trihydroxybenzoic acid
CID 130287013
5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 21434135
3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
CID 19822805
2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
CID 140971858
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 11962555
5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 11962643
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
3-tert-butyl-6-hydroxy-2-methylbenzoic acid
CID 154313774
3-tert-butyl-2-hydroxy-6-methyl-5-(4-morpholin-4-ylphenyl)benzoic acid
CID 11962679

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid (CID 11962474) is 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid is Cc1c(Sc2ccncc2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid?
The InChIKey is PFSKJKDVBIEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-10-13(22-11-5-7-18-8-6-11)9-12(17(2,3)4)15(19)14(10)16(20)21/h5-9,19H,1-4H3,(H,20,21).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid has a molecular weight of 317.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 11962474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).