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

C22H26O2S — CID 22461883

IUPAC3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-14-12-15(20(23)24)6-9-19(14)25-16-7-8-17-18(13-16)22(4,5)11-10-21(17,2)3/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyDRGLWISKZRHSQU-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.19
Rot. Bonds3

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

3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (PubChem CID 22461883) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
PubChem CID22461883
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-14-12-15(20(23)24)6-9-19(14)25-16-7-8-17-18(13-16)22(4,5)11-10-21(17,2)3/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyDRGLWISKZRHSQU-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

Analyze 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (CID 22461883) is 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is Cc1cc(C(=O)O)ccc1Sc1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The InChIKey is DRGLWISKZRHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S/c1-14-12-15(20(23)24)6-9-19(14)25-16-7-8-17-18(13-16)22(4,5)11-10-21(17,2)3/h6-9,12-13H,10-11H2,1-5H3,(H,23,24).
What are the key properties of 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
3-methyl-4-[(5,5,8,8-tetramethyl-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 3-methyl-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 22461883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).