3-(2-iodopentan-2-yl)-1-benzothiophene

C13H15IS — CID 146406254

IUPAC3-(2-iodopentan-2-yl)-1-benzothiophene
SMILESCCCC(C)(I)c1csc2ccccc12
InChIInChI=1S/C13H15IS/c1-3-8-13(2,14)11-9-15-12-7-5-4-6-10(11)12/h4-7,9H,3,8H2,1-2H3
InChIKeyMOWBQDZVBGRKDO-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.35
Rot. Bonds3

About 3-(2-iodopentan-2-yl)-1-benzothiophene

3-(2-iodopentan-2-yl)-1-benzothiophene (PubChem CID 146406254) has the molecular formula C13H15IS and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-(2-iodopentan-2-yl)-1-benzothiophene.

Molecular Properties

Compound Name3-(2-iodopentan-2-yl)-1-benzothiophene
PubChem CID146406254
Molecular FormulaC13H15IS
Molecular Weight330.23 g/mol
Exact Mass329.99
IUPAC Name3-(2-iodopentan-2-yl)-1-benzothiophene
SMILESCCCC(C)(I)c1csc2ccccc12
InChIInChI=1S/C13H15IS/c1-3-8-13(2,14)11-9-15-12-7-5-4-6-10(11)12/h4-7,9H,3,8H2,1-2H3
InChIKeyMOWBQDZVBGRKDO-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.35
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'}

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Related Compounds

3-(1,1-difluoroethyl)-1-benzothiophene;ethane
CID 154677348
3-(1-benzothiophen-3-yl)-N,3-dimethylbutan-1-amine
CID 79830281
3-(1,1,2,2,2-pentafluoroethyl)-1-benzothiophene
CID 102259233
2-(1-benzothiophen-3-yl)-2,2-difluoroethanol
CID 67815156
3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene
CID 116841490
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633
4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 65297334
1-(1-benzothiophen-3-yl)-1,1-difluoropropan-2-amine
CID 116839342
3-(propylamino)thiochromen-4-one
CID 53016922
3-methyl-1-benzothiophene;zinc
CID 70563074
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodopentan-2-yl)-1-benzothiophene?
The IUPAC name of 3-(2-iodopentan-2-yl)-1-benzothiophene (CID 146406254) is 3-(2-iodopentan-2-yl)-1-benzothiophene.
What is the SMILES notation for 3-(2-iodopentan-2-yl)-1-benzothiophene?
The canonical SMILES for 3-(2-iodopentan-2-yl)-1-benzothiophene is CCCC(C)(I)c1csc2ccccc12.
What is the InChIKey of 3-(2-iodopentan-2-yl)-1-benzothiophene?
The InChIKey is MOWBQDZVBGRKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IS/c1-3-8-13(2,14)11-9-15-12-7-5-4-6-10(11)12/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 3-(2-iodopentan-2-yl)-1-benzothiophene?
3-(2-iodopentan-2-yl)-1-benzothiophene has a molecular weight of 330.23 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodopentan-2-yl)-1-benzothiophene is sourced from PubChem (CID 146406254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).