3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene

C13H15BrS2 — CID 83190532

IUPAC3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene
SMILESBrC1CSCC1CC1CSc2ccccc21
InChIInChI=1S/C13H15BrS2/c14-12-8-15-6-10(12)5-9-7-16-13-4-2-1-3-11(9)13/h1-4,9-10,12H,5-8H2
InChIKeyHADBKWCGNXNPGF-UHFFFAOYSA-N
MW315.30 g/mol
LogP4.39
Rot. Bonds2

About 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene

3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 83190532) has the molecular formula C13H15BrS2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID83190532
Molecular FormulaC13H15BrS2
Molecular Weight315.30 g/mol
Exact Mass313.98
IUPAC Name3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene
SMILESBrC1CSCC1CC1CSc2ccccc21
InChIInChI=1S/C13H15BrS2/c14-12-8-15-6-10(12)5-9-7-16-13-4-2-1-3-11(9)13/h1-4,9-10,12H,5-8H2
InChIKeyHADBKWCGNXNPGF-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene (CID 83190532) is 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene is BrC1CSCC1CC1CSc2ccccc21.
What is the InChIKey of 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is HADBKWCGNXNPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrS2/c14-12-8-15-6-10(12)5-9-7-16-13-4-2-1-3-11(9)13/h1-4,9-10,12H,5-8H2.
What are the key properties of 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene?
3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 315.30 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiolan-3-yl)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 83190532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).