4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide

C13H15BrN2O2S — CID 176915885

IUPAC4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide
SMILESCC1(n2cnc3ccc(Br)cc32)CCS(=O)(=O)CC1
InChIInChI=1S/C13H15BrN2O2S/c1-13(4-6-19(17,18)7-5-13)16-9-15-11-3-2-10(14)8-12(11)16/h2-3,8-9H,4-7H2,1H3
InChIKeyUASVVRAJSDUXFE-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.72
Rot. Bonds1

About 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide

4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide (PubChem CID 176915885) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide
PubChem CID176915885
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide
SMILESCC1(n2cnc3ccc(Br)cc32)CCS(=O)(=O)CC1
InChIInChI=1S/C13H15BrN2O2S/c1-13(4-6-19(17,18)7-5-13)16-9-15-11-3-2-10(14)8-12(11)16/h2-3,8-9H,4-7H2,1H3
InChIKeyUASVVRAJSDUXFE-UHFFFAOYSA-N
XLogP2.72
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide?
The IUPAC name of 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide (CID 176915885) is 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide.
What is the SMILES notation for 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide?
The canonical SMILES for 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide is CC1(n2cnc3ccc(Br)cc32)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide?
The InChIKey is UASVVRAJSDUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-13(4-6-19(17,18)7-5-13)16-9-15-11-3-2-10(14)8-12(11)16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide?
4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide has a molecular weight of 343.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromobenzimidazol-1-yl)-4-methylthiane 1,1-dioxide is sourced from PubChem (CID 176915885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).