4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene

C9H10Br2S2 — CID 83191367

IUPAC4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene
SMILESBrc1csc(CC2CSCC2Br)c1
InChIInChI=1S/C9H10Br2S2/c10-7-2-8(13-4-7)1-6-3-12-5-9(6)11/h2,4,6,9H,1,3,5H2
InChIKeyKZCQBAYRQYZRSX-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.18
Rot. Bonds2

About 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene

4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene (PubChem CID 83191367) has the molecular formula C9H10Br2S2 and a molecular weight of 342.12 g/mol. Its IUPAC name is 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene
PubChem CID83191367
Molecular FormulaC9H10Br2S2
Molecular Weight342.12 g/mol
Exact Mass339.86
IUPAC Name4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene
SMILESBrc1csc(CC2CSCC2Br)c1
InChIInChI=1S/C9H10Br2S2/c10-7-2-8(13-4-7)1-6-3-12-5-9(6)11/h2,4,6,9H,1,3,5H2
InChIKeyKZCQBAYRQYZRSX-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 54.18
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 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene?
The IUPAC name of 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene (CID 83191367) is 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene?
The canonical SMILES for 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene is Brc1csc(CC2CSCC2Br)c1.
What is the InChIKey of 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene?
The InChIKey is KZCQBAYRQYZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2S2/c10-7-2-8(13-4-7)1-6-3-12-5-9(6)11/h2,4,6,9H,1,3,5H2.
What are the key properties of 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene?
4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene has a molecular weight of 342.12 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-bromothiolan-3-yl)methyl]thiophene is sourced from PubChem (CID 83191367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).