3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene

C19H21IS — CID 167162673

IUPAC3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
SMILESCC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)I)ccc12
InChIInChI=1S/C19H21IS/c1-18(2,3)12-6-8-14-15-9-7-13(19(4,5)20)11-17(15)21-16(14)10-12/h6-11H,1-5H3
InChIKeyJQVBHTWEJCMQJX-UHFFFAOYSA-N
MW408.35 g/mol
LogP7.02
Rot. Bonds1

About 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene

3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene (PubChem CID 167162673) has the molecular formula C19H21IS and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene.

Molecular Properties

Compound Name3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
PubChem CID167162673
Molecular FormulaC19H21IS
Molecular Weight408.35 g/mol
Exact Mass408.04
IUPAC Name3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
SMILESCC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)I)ccc12
InChIInChI=1S/C19H21IS/c1-18(2,3)12-6-8-14-15-9-7-13(19(4,5)20)11-17(15)21-16(14)10-12/h6-11H,1-5H3
InChIKeyJQVBHTWEJCMQJX-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
3,6-ditert-butyl-1-benzothiophene
CID 59402895
7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
CID 129118404
3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene
CID 161375603
1-tert-butyl-3-(8-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 166787812
2-(6-tert-butyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 84633257
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
2-tert-butylthioxanthen-9-one
CID 15593710
3-bromo-7-tert-butyldibenzofuran
CID 134401866
1-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene
CID 163769384

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene?
The IUPAC name of 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene (CID 167162673) is 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene.
What is the SMILES notation for 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene?
The canonical SMILES for 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene is CC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)I)ccc12.
What is the InChIKey of 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene?
The InChIKey is JQVBHTWEJCMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IS/c1-18(2,3)12-6-8-14-15-9-7-13(19(4,5)20)11-17(15)21-16(14)10-12/h6-11H,1-5H3.
What are the key properties of 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene?
3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene has a molecular weight of 408.35 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene is sourced from PubChem (CID 167162673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).