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

C13H13NS — CID 11644196

IUPAC2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole
SMILESCC1=c2sc3ccccc3c2=NC1(C)C
InChIInChI=1S/C13H13NS/c1-8-12-11(14-13(8,2)3)9-6-4-5-7-10(9)15-12/h4-7H,1-3H3
InChIKeyWACVLPZBGDGFIE-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.48
Rot. Bonds

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

2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole (PubChem CID 11644196) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole.

Molecular Properties

Compound Name2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole
PubChem CID11644196
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole
SMILESCC1=c2sc3ccccc3c2=NC1(C)C
InChIInChI=1S/C13H13NS/c1-8-12-11(14-13(8,2)3)9-6-4-5-7-10(9)15-12/h4-7H,1-3H3
InChIKeyWACVLPZBGDGFIE-UHFFFAOYSA-N
XLogP2.48
TPSA12.36 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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole?
The IUPAC name of 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole (CID 11644196) is 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole.
What is the SMILES notation for 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole?
The canonical SMILES for 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole is CC1=c2sc3ccccc3c2=NC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole?
The InChIKey is WACVLPZBGDGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-8-12-11(14-13(8,2)3)9-6-4-5-7-10(9)15-12/h4-7H,1-3H3.
What are the key properties of 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole?
2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole has a molecular weight of 215.32 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-[1]benzothiolo[3,2-b]pyrrole is sourced from PubChem (CID 11644196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).