4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid

C27H28O2S — CID 10319749

IUPAC4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)csc1-3
InChIInChI=1S/C27H28O2S/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)
InChIKeyQODMNILWTLDKLN-UHFFFAOYSA-N
MW416.59 g/mol
LogP7.23
Rot. Bonds2

About 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid

4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid (PubChem CID 10319749) has the molecular formula C27H28O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
PubChem CID10319749
Molecular FormulaC27H28O2S
Molecular Weight416.59 g/mol
Exact Mass416.18
IUPAC Name4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)csc1-3
InChIInChI=1S/C27H28O2S/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)
InChIKeyQODMNILWTLDKLN-UHFFFAOYSA-N
XLogP7.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid?
The IUPAC name of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid (CID 10319749) is 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid.
What is the SMILES notation for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid?
The canonical SMILES for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)csc1-3.
What is the InChIKey of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid?
The InChIKey is QODMNILWTLDKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2S/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29).
What are the key properties of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid?
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid has a molecular weight of 416.59 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid is sourced from PubChem (CID 10319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).