4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid

C22H26O2S — CID 3025918

IUPAC4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
SMILESCc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyMJSSDXRYTKYCRW-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.19
Rot. Bonds3

About 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid

4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (PubChem CID 3025918) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
PubChem CID3025918
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
SMILESCc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyMJSSDXRYTKYCRW-UHFFFAOYSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (CID 3025918) is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The InChIKey is MJSSDXRYTKYCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)25-16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24).
What are the key properties of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid has a molecular weight of 354.52 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 3025918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).