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

C11H9NS — CID 13088474

IUPAC3-methyl-[1]benzothiolo[2,3-b]pyrrole
SMILESCn1ccc2c3ccccc3sc21
InChIInChI=1S/C11H9NS/c1-12-7-6-9-8-4-2-3-5-10(8)13-11(9)12/h2-7H,1H3
InChIKeyYVOQUXPFJQCEOT-UHFFFAOYSA-N
MW187.27 g/mol
LogP3.39
Rot. Bonds

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

3-methyl-[1]benzothiolo[2,3-b]pyrrole (PubChem CID 13088474) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-methyl-[1]benzothiolo[2,3-b]pyrrole.

Molecular Properties

Compound Name3-methyl-[1]benzothiolo[2,3-b]pyrrole
PubChem CID13088474
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name3-methyl-[1]benzothiolo[2,3-b]pyrrole
SMILESCn1ccc2c3ccccc3sc21
InChIInChI=1S/C11H9NS/c1-12-7-6-9-8-4-2-3-5-10(8)13-11(9)12/h2-7H,1H3
InChIKeyYVOQUXPFJQCEOT-UHFFFAOYSA-N
XLogP3.39
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(dibenzothiophene);ethane
CID 143921746
dibenzothiophene;methane
CID 162233710
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 162696125
1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
CID 158099363
1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
CID 15915012
dibenzothiophene;formaldehyde
CID 20556925
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
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
dibenzothiophene;9-phenylcarbazole
CID 142415981
(1Z,10Z,19Z,28Z)-9,12,27,30-tetrathianonacyclo[27.7.0.02,10.03,8.011,19.013,18.020,28.021,26.031,36]hexatriaconta-1,3,5,7,10,13,15,17,19,21,23,25,28,31,33,35-hexadecaene
CID 15554848
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096

Frequently Asked Questions

What is the IUPAC name of 3-methyl-[1]benzothiolo[2,3-b]pyrrole?
The IUPAC name of 3-methyl-[1]benzothiolo[2,3-b]pyrrole (CID 13088474) is 3-methyl-[1]benzothiolo[2,3-b]pyrrole.
What is the SMILES notation for 3-methyl-[1]benzothiolo[2,3-b]pyrrole?
The canonical SMILES for 3-methyl-[1]benzothiolo[2,3-b]pyrrole is Cn1ccc2c3ccccc3sc21.
What is the InChIKey of 3-methyl-[1]benzothiolo[2,3-b]pyrrole?
The InChIKey is YVOQUXPFJQCEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c1-12-7-6-9-8-4-2-3-5-10(8)13-11(9)12/h2-7H,1H3.
What are the key properties of 3-methyl-[1]benzothiolo[2,3-b]pyrrole?
3-methyl-[1]benzothiolo[2,3-b]pyrrole has a molecular weight of 187.27 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-[1]benzothiolo[2,3-b]pyrrole is sourced from PubChem (CID 13088474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).