6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid

C21H25NO2S — CID 3025919

IUPAC6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H25NO2S/c1-13-10-15-16(21(4,5)9-8-20(15,2)3)11-17(13)25-18-7-6-14(12-22-18)19(23)24/h6-7,10-12H,8-9H2,1-5H3,(H,23,24)
InChIKeyPMHYUNDXKUCCIA-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.59
Rot. Bonds3

About 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid

6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 3025919) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID3025919
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H25NO2S/c1-13-10-15-16(21(4,5)9-8-20(15,2)3)11-17(13)25-18-7-6-14(12-22-18)19(23)24/h6-7,10-12H,8-9H2,1-5H3,(H,23,24)
InChIKeyPMHYUNDXKUCCIA-UHFFFAOYSA-N
XLogP5.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid (CID 3025919) is 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid is Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is PMHYUNDXKUCCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-13-10-15-16(21(4,5)9-8-20(15,2)3)11-17(13)25-18-7-6-14(12-22-18)19(23)24/h6-7,10-12H,8-9H2,1-5H3,(H,23,24).
What are the key properties of 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid?
6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 355.50 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 3025919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).