3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene

C12H13BrS — CID 131053455

IUPAC3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene
SMILESCCc1c(C)ccc2c(CBr)csc12
InChIInChI=1S/C12H13BrS/c1-3-10-8(2)4-5-11-9(6-13)7-14-12(10)11/h4-5,7H,3,6H2,1-2H3
InChIKeyCCWBURPWCXNMEI-UHFFFAOYSA-N
MW269.21 g/mol
LogP4.67
Rot. Bonds2

About 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene

3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene (PubChem CID 131053455) has the molecular formula C12H13BrS and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene
PubChem CID131053455
Molecular FormulaC12H13BrS
Molecular Weight269.21 g/mol
Exact Mass267.99
IUPAC Name3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene
SMILESCCc1c(C)ccc2c(CBr)csc12
InChIInChI=1S/C12H13BrS/c1-3-10-8(2)4-5-11-9(6-13)7-14-12(10)11/h4-5,7H,3,6H2,1-2H3
InChIKeyCCWBURPWCXNMEI-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 54.67
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

(7-ethyl-6-methyl-1-benzothiophen-3-yl)methanol
CID 131196624
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
CID 131080417
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
3-chloro-6-(chloromethyl)-7-ethyl-1-benzothiophene
CID 130985190
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
(7-ethyl-6-methyl-1-benzothiophen-4-yl)methanol
CID 131002417
(6-bromo-3-methyl-1-benzothiophen-7-yl)methanol
CID 131014253
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
CID 131060149
7-chloro-6-ethyl-3-methyl-1-benzothiophene
CID 91881894
3-(bromomethyl)-7-chloro-5-methylsulfanyl-1-benzothiophene
CID 131080277
7-ethyl-3-iodo-1-benzothiophen-6-amine
CID 130839819

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene?
The IUPAC name of 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene (CID 131053455) is 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene.
What is the SMILES notation for 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene?
The canonical SMILES for 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene is CCc1c(C)ccc2c(CBr)csc12.
What is the InChIKey of 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene?
The InChIKey is CCWBURPWCXNMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrS/c1-3-10-8(2)4-5-11-9(6-13)7-14-12(10)11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene?
3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene has a molecular weight of 269.21 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene is sourced from PubChem (CID 131053455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).