2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene

C14H19BrS — CID 79224341

IUPAC2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
SMILESCC(Br)CC(C)CC1Cc2ccccc2S1
InChIInChI=1S/C14H19BrS/c1-10(7-11(2)15)8-13-9-12-5-3-4-6-14(12)16-13/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyDQUKYIWWMKWFKE-UHFFFAOYSA-N
MW299.28 g/mol
LogP4.90
Rot. Bonds4

About 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene

2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79224341) has the molecular formula C14H19BrS and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
PubChem CID79224341
Molecular FormulaC14H19BrS
Molecular Weight299.28 g/mol
Exact Mass298.04
IUPAC Name2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
SMILESCC(Br)CC(C)CC1Cc2ccccc2S1
InChIInChI=1S/C14H19BrS/c1-10(7-11(2)15)8-13-9-12-5-3-4-6-14(12)16-13/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyDQUKYIWWMKWFKE-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
N-[3-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropyl]cyclopropanamine
CID 79229094
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
4-(2,3-dihydro-1-benzothiophen-2-yl)-N,2,3-trimethylbutan-1-amine
CID 81016217
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 79227512
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408
1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
CID 107859245

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene (CID 79224341) is 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene is CC(Br)CC(C)CC1Cc2ccccc2S1.
What is the InChIKey of 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is DQUKYIWWMKWFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS/c1-10(7-11(2)15)8-13-9-12-5-3-4-6-14(12)16-13/h3-6,10-11,13H,7-9H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 299.28 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79224341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).