3-(3-bromopropyl)-2-methyl-1-benzothiophene

C12H13BrS — CID 119084208

IUPAC3-(3-bromopropyl)-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1CCCBr
InChIInChI=1S/C12H13BrS/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyMUHJHAVPVYQEJQ-UHFFFAOYSA-N
MW269.21 g/mol
LogP4.54
Rot. Bonds3

About 3-(3-bromopropyl)-2-methyl-1-benzothiophene

3-(3-bromopropyl)-2-methyl-1-benzothiophene (PubChem CID 119084208) has the molecular formula C12H13BrS and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-(3-bromopropyl)-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(3-bromopropyl)-2-methyl-1-benzothiophene
PubChem CID119084208
Molecular FormulaC12H13BrS
Molecular Weight269.21 g/mol
Exact Mass267.99
IUPAC Name3-(3-bromopropyl)-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1CCCBr
InChIInChI=1S/C12H13BrS/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyMUHJHAVPVYQEJQ-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 54.54
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

4-(2-methyl-1-benzothiophen-3-yl)butan-2-amine
CID 116987449
bis(dibenzothiophene);ethane
CID 143921746
N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
CID 175760045
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
CID 86294958
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
3-bromo-2-methylthiochromen-4-one
CID 119090270
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
2-methyl-3-propylbenzo[f][1]benzothiole
CID 144639190
3-propyl-1-benzothiophen-2-ol
CID 69483518
9-bromo-10-(4-bromobutyl)phenanthrene
CID 10453092
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-2-methyl-1-benzothiophene?
The IUPAC name of 3-(3-bromopropyl)-2-methyl-1-benzothiophene (CID 119084208) is 3-(3-bromopropyl)-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-(3-bromopropyl)-2-methyl-1-benzothiophene?
The canonical SMILES for 3-(3-bromopropyl)-2-methyl-1-benzothiophene is Cc1sc2ccccc2c1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-2-methyl-1-benzothiophene?
The InChIKey is MUHJHAVPVYQEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrS/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 3-(3-bromopropyl)-2-methyl-1-benzothiophene?
3-(3-bromopropyl)-2-methyl-1-benzothiophene has a molecular weight of 269.21 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-2-methyl-1-benzothiophene is sourced from PubChem (CID 119084208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).