9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid

C18H12O2S — CID 12813835

IUPAC9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid
SMILESCc1ccc2c(c1)sc1c3ccccc3cc(C(=O)O)c21
InChIInChI=1S/C18H12O2S/c1-10-6-7-13-15(8-10)21-17-12-5-3-2-4-11(12)9-14(16(13)17)18(19)20/h2-9H,1H3,(H,19,20)
InChIKeyYUZSKTUKLQTMRP-UHFFFAOYSA-N
MW292.36 g/mol
LogP5.21
Rot. Bonds1

About 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid

9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid (PubChem CID 12813835) has the molecular formula C18H12O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid.

Molecular Properties

Compound Name9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid
PubChem CID12813835
Molecular FormulaC18H12O2S
Molecular Weight292.36 g/mol
Exact Mass292.06
IUPAC Name9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid
SMILESCc1ccc2c(c1)sc1c3ccccc3cc(C(=O)O)c21
InChIInChI=1S/C18H12O2S/c1-10-6-7-13-15(8-10)21-17-12-5-3-2-4-11(12)9-14(16(13)17)18(19)20/h2-9H,1H3,(H,19,20)
InChIKeyYUZSKTUKLQTMRP-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.36
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8-methylnaphtho[1,2-b][1]benzothiol-6-yl)methanol
CID 13248494
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
7-methylnaphthalene-1,2,3-tricarboxylic acid
CID 143435448
21-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 139469544
6-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 137421875
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158815126
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);tris(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158221081
9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene
CID 70935740

Frequently Asked Questions

What is the IUPAC name of 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid?
The IUPAC name of 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid (CID 12813835) is 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid.
What is the SMILES notation for 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid?
The canonical SMILES for 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid is Cc1ccc2c(c1)sc1c3ccccc3cc(C(=O)O)c21.
What is the InChIKey of 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid?
The InChIKey is YUZSKTUKLQTMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S/c1-10-6-7-13-15(8-10)21-17-12-5-3-2-4-11(12)9-14(16(13)17)18(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid?
9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylnaphtho[1,2-b][1]benzothiole-6-carboxylic acid is sourced from PubChem (CID 12813835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).