2-methyl-3-propylbenzo[f][1]benzothiole

C16H16S — CID 144639190

IUPAC2-methyl-3-propylbenzo[f][1]benzothiole
SMILESCCCc1c(C)sc2cc3ccccc3cc12
InChIInChI=1S/C16H16S/c1-3-6-14-11(2)17-16-10-13-8-5-4-7-12(13)9-15(14)16/h4-5,7-10H,3,6H2,1-2H3
InChIKeyDWGSEQNYGXUIBJ-UHFFFAOYSA-N
MW240.37 g/mol
LogP5.32
Rot. Bonds2

About 2-methyl-3-propylbenzo[f][1]benzothiole

2-methyl-3-propylbenzo[f][1]benzothiole (PubChem CID 144639190) has the molecular formula C16H16S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-methyl-3-propylbenzo[f][1]benzothiole.

Molecular Properties

Compound Name2-methyl-3-propylbenzo[f][1]benzothiole
PubChem CID144639190
Molecular FormulaC16H16S
Molecular Weight240.37 g/mol
Exact Mass240.10
IUPAC Name2-methyl-3-propylbenzo[f][1]benzothiole
SMILESCCCc1c(C)sc2cc3ccccc3cc12
InChIInChI=1S/C16H16S/c1-3-6-14-11(2)17-16-10-13-8-5-4-7-12(13)9-15(14)16/h4-5,7-10H,3,6H2,1-2H3
InChIKeyDWGSEQNYGXUIBJ-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.37
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4-tetrapropylanthracene
CID 15504630
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene
CID 23594419
2,16-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126491864
1,2,3,4-tetrabutylpentacene
CID 22061721
3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole
CID 138493789
12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
CID 102138832
3-(3-bromopropyl)-2-methyl-1-benzothiophene
CID 119084208
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
1,2-dihexylnaphtho[2,3-e][1]benzothiole
CID 141119739
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
13-methyl-17-thia-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 10977847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propylbenzo[f][1]benzothiole?
The IUPAC name of 2-methyl-3-propylbenzo[f][1]benzothiole (CID 144639190) is 2-methyl-3-propylbenzo[f][1]benzothiole.
What is the SMILES notation for 2-methyl-3-propylbenzo[f][1]benzothiole?
The canonical SMILES for 2-methyl-3-propylbenzo[f][1]benzothiole is CCCc1c(C)sc2cc3ccccc3cc12.
What is the InChIKey of 2-methyl-3-propylbenzo[f][1]benzothiole?
The InChIKey is DWGSEQNYGXUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S/c1-3-6-14-11(2)17-16-10-13-8-5-4-7-12(13)9-15(14)16/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of 2-methyl-3-propylbenzo[f][1]benzothiole?
2-methyl-3-propylbenzo[f][1]benzothiole has a molecular weight of 240.37 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propylbenzo[f][1]benzothiole is sourced from PubChem (CID 144639190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).