9-tert-butylnaphtho[1,2-b][1]benzothiole

C20H18S — CID 161246304

IUPAC9-tert-butylnaphtho[1,2-b][1]benzothiole
SMILESCC(C)(C)c1ccc2c(c1)sc1c3ccccc3ccc21
InChIInChI=1S/C20H18S/c1-20(2,3)14-9-11-16-17-10-8-13-6-4-5-7-15(13)19(17)21-18(16)12-14/h4-12H,1-3H3
InChIKeyOWCQQFCJGMDVHH-UHFFFAOYSA-N
MW290.43 g/mol
LogP6.51
Rot. Bonds

About 9-tert-butylnaphtho[1,2-b][1]benzothiole

9-tert-butylnaphtho[1,2-b][1]benzothiole (PubChem CID 161246304) has the molecular formula C20H18S and a molecular weight of 290.43 g/mol. Its IUPAC name is 9-tert-butylnaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name9-tert-butylnaphtho[1,2-b][1]benzothiole
PubChem CID161246304
Molecular FormulaC20H18S
Molecular Weight290.43 g/mol
Exact Mass290.11
IUPAC Name9-tert-butylnaphtho[1,2-b][1]benzothiole
SMILESCC(C)(C)c1ccc2c(c1)sc1c3ccccc3ccc21
InChIInChI=1S/C20H18S/c1-20(2,3)14-9-11-16-17-10-8-13-6-4-5-7-15(13)19(17)21-18(16)12-14/h4-12H,1-3H3
InChIKeyOWCQQFCJGMDVHH-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.43
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
naphtho[1,2-b][1]benzothiol-9-ylboronic acid
CID 142752829
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene;4,6-bis[4-(6-phenyldibenzothiophen-4-yl)phenyl]dibenzothiophene;10-(7-tert-butyltriphenylen-2-yl)naphtho[1,2-b][1]benzothiole;10-chrysen-2-ylnaphtho[1,2-b][1]benzothiole;10-chrysen-3-ylnaphtho[1,2-b][1]benzothiole;10-(4-phenanthren-3-ylphenyl)naphtho[1,2-b][1]benzothiole;10-triphenylen-2-ylnaphtho[1,2-b][1]benzothiole;10-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiole
CID 159164531
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
CID 129118404
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
CID 167162673
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-dinaphthalen-2-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260212

Frequently Asked Questions

What is the IUPAC name of 9-tert-butylnaphtho[1,2-b][1]benzothiole?
The IUPAC name of 9-tert-butylnaphtho[1,2-b][1]benzothiole (CID 161246304) is 9-tert-butylnaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 9-tert-butylnaphtho[1,2-b][1]benzothiole?
The canonical SMILES for 9-tert-butylnaphtho[1,2-b][1]benzothiole is CC(C)(C)c1ccc2c(c1)sc1c3ccccc3ccc21.
What is the InChIKey of 9-tert-butylnaphtho[1,2-b][1]benzothiole?
The InChIKey is OWCQQFCJGMDVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S/c1-20(2,3)14-9-11-16-17-10-8-13-6-4-5-7-15(13)19(17)21-18(16)12-14/h4-12H,1-3H3.
What are the key properties of 9-tert-butylnaphtho[1,2-b][1]benzothiole?
9-tert-butylnaphtho[1,2-b][1]benzothiole has a molecular weight of 290.43 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butylnaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 161246304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).