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

C15H17NS — CID 162696125

IUPAC2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
SMILESCn1c(C(C)(C)C)cc2c3ccccc3sc21
InChIInChI=1S/C15H17NS/c1-15(2,3)13-9-11-10-7-5-6-8-12(10)17-14(11)16(13)4/h5-9H,1-4H3
InChIKeyYLBZLHKMNWZPJP-UHFFFAOYSA-N
MW243.37 g/mol
LogP4.69
Rot. Bonds

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

2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole (PubChem CID 162696125) has the molecular formula C15H17NS and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
PubChem CID162696125
Molecular FormulaC15H17NS
Molecular Weight243.37 g/mol
Exact Mass243.11
IUPAC Name2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole
SMILESCn1c(C(C)(C)C)cc2c3ccccc3sc21
InChIInChI=1S/C15H17NS/c1-15(2,3)13-9-11-10-7-5-6-8-12(10)17-14(11)16(13)4/h5-9H,1-4H3
InChIKeyYLBZLHKMNWZPJP-UHFFFAOYSA-N
XLogP4.69
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-1-methyl-[1]benzothiolo[3,2-b]pyrrole
CID 162696122
1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
CID 15915012
3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 13088474
6-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027921
bis(dibenzothiophene);ethane
CID 143921746
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
7-tert-butyl-12-methyl-[1]benzothiolo[3,2-a]carbazole
CID 169027653
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
CID 158099363
dibenzothiophene;methane
CID 162233710
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
dibenzothiophene;ethane;molecular hydrogen
CID 145320534

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole?
The IUPAC name of 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole (CID 162696125) is 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole.
What is the SMILES notation for 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole?
The canonical SMILES for 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole is Cn1c(C(C)(C)C)cc2c3ccccc3sc21.
What is the InChIKey of 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole?
The InChIKey is YLBZLHKMNWZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-15(2,3)13-9-11-10-7-5-6-8-12(10)17-14(11)16(13)4/h5-9H,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole?
2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole has a molecular weight of 243.37 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-[1]benzothiolo[2,3-b]pyrrole is sourced from PubChem (CID 162696125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).