1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole

C13H13NS — CID 158099363

IUPAC1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
SMILESCc1c(C)n(C)c2sc3ccccc3c12
InChIInChI=1S/C13H13NS/c1-8-9(2)14(3)13-12(8)10-6-4-5-7-11(10)15-13/h4-7H,1-3H3
InChIKeyZEHNERZXIOVFTL-UHFFFAOYSA-N
MW215.32 g/mol
LogP4.01
Rot. Bonds

About 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole

1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole (PubChem CID 158099363) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole.

Molecular Properties

Compound Name1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
PubChem CID158099363
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
SMILESCc1c(C)n(C)c2sc3ccccc3c12
InChIInChI=1S/C13H13NS/c1-8-9(2)14(3)13-12(8)10-6-4-5-7-11(10)15-13/h4-7H,1-3H3
InChIKeyZEHNERZXIOVFTL-UHFFFAOYSA-N
XLogP4.01
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11716756
1-methyldibenzothiophene
CID 23839
3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 13088474
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 162696125
bis(dibenzothiophene);ethane
CID 143921746
4-methyldibenzothiophene-1,3-diol
CID 170237244
ethane;1,2,3-trimethylindole
CID 91590745
1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
CID 15915012
21-methyl-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 129296816
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
2,3,4-trimethyldibenzothiophene
CID 15818020

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole?
The IUPAC name of 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole (CID 158099363) is 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole.
What is the SMILES notation for 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole?
The canonical SMILES for 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole is Cc1c(C)n(C)c2sc3ccccc3c12.
What is the InChIKey of 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole?
The InChIKey is ZEHNERZXIOVFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-8-9(2)14(3)13-12(8)10-6-4-5-7-11(10)15-13/h4-7H,1-3H3.
What are the key properties of 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole?
1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole has a molecular weight of 215.32 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole is sourced from PubChem (CID 158099363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).