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

C21H24O2S — CID 3025917

IUPAC4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C21H24O2S/c1-20(2)11-12-21(3,4)18-13-16(9-10-17(18)20)24-15-7-5-14(6-8-15)19(22)23/h5-10,13H,11-12H2,1-4H3,(H,22,23)
InChIKeyVQSWHITYDQDEMN-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.89
Rot. Bonds3

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

4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (PubChem CID 3025917) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
PubChem CID3025917
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C21H24O2S/c1-20(2)11-12-21(3,4)18-13-16(9-10-17(18)20)24-15-7-5-14(6-8-15)19(22)23/h5-10,13H,11-12H2,1-4H3,(H,22,23)
InChIKeyVQSWHITYDQDEMN-UHFFFAOYSA-N
XLogP5.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (CID 3025917) is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
The InChIKey is VQSWHITYDQDEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-20(2)11-12-21(3,4)18-13-16(9-10-17(18)20)24-15-7-5-14(6-8-15)19(22)23/h5-10,13H,11-12H2,1-4H3,(H,22,23).
What are the key properties of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid has a molecular weight of 340.49 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 3025917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).