1,2,7-trimethylbenzo[e][1]benzothiole

C15H14S — CID 165070523

IUPAC1,2,7-trimethylbenzo[e][1]benzothiole
SMILESCc1ccc2c(ccc3sc(C)c(C)c32)c1
InChIInChI=1S/C15H14S/c1-9-4-6-13-12(8-9)5-7-14-15(13)10(2)11(3)16-14/h4-8H,1-3H3
InChIKeyQJYLSVYDEBYZTR-UHFFFAOYSA-N
MW226.34 g/mol
LogP4.98
Rot. Bonds

About 1,2,7-trimethylbenzo[e][1]benzothiole

1,2,7-trimethylbenzo[e][1]benzothiole (PubChem CID 165070523) has the molecular formula C15H14S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1,2,7-trimethylbenzo[e][1]benzothiole.

Molecular Properties

Compound Name1,2,7-trimethylbenzo[e][1]benzothiole
PubChem CID165070523
Molecular FormulaC15H14S
Molecular Weight226.34 g/mol
Exact Mass226.08
IUPAC Name1,2,7-trimethylbenzo[e][1]benzothiole
SMILESCc1ccc2c(ccc3sc(C)c(C)c32)c1
InChIInChI=1S/C15H14S/c1-9-4-6-13-12(8-9)5-7-14-15(13)10(2)11(3)16-14/h4-8H,1-3H3
InChIKeyQJYLSVYDEBYZTR-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
2,7-dimethylphenanthrene;ethane
CID 91503011
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833
2-bromo-1,6-dimethylnaphthalene
CID 115057574
6,19-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile
CID 142316299
5-methyl-16-naphthalen-2-yl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 168816743
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
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 134909158
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
2,9-dimethylpentacene
CID 11460950

Frequently Asked Questions

What is the IUPAC name of 1,2,7-trimethylbenzo[e][1]benzothiole?
The IUPAC name of 1,2,7-trimethylbenzo[e][1]benzothiole (CID 165070523) is 1,2,7-trimethylbenzo[e][1]benzothiole.
What is the SMILES notation for 1,2,7-trimethylbenzo[e][1]benzothiole?
The canonical SMILES for 1,2,7-trimethylbenzo[e][1]benzothiole is Cc1ccc2c(ccc3sc(C)c(C)c32)c1.
What is the InChIKey of 1,2,7-trimethylbenzo[e][1]benzothiole?
The InChIKey is QJYLSVYDEBYZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S/c1-9-4-6-13-12(8-9)5-7-14-15(13)10(2)11(3)16-14/h4-8H,1-3H3.
What are the key properties of 1,2,7-trimethylbenzo[e][1]benzothiole?
1,2,7-trimethylbenzo[e][1]benzothiole has a molecular weight of 226.34 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trimethylbenzo[e][1]benzothiole is sourced from PubChem (CID 165070523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).