4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene

C10H13BrS2 — CID 130558515

IUPAC4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene
SMILESCc1cc(CC2CSCC2Br)cs1
InChIInChI=1S/C10H13BrS2/c1-7-2-8(4-13-7)3-9-5-12-6-10(9)11/h2,4,9-10H,3,5-6H2,1H3
InChIKeyPCDAJNLERGYMMQ-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.73
Rot. Bonds2

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

4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene (PubChem CID 130558515) has the molecular formula C10H13BrS2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene
PubChem CID130558515
Molecular FormulaC10H13BrS2
Molecular Weight277.25 g/mol
Exact Mass275.96
IUPAC Name4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene
SMILESCc1cc(CC2CSCC2Br)cs1
InChIInChI=1S/C10H13BrS2/c1-7-2-8(4-13-7)3-9-5-12-6-10(9)11/h2,4,9-10H,3,5-6H2,1H3
InChIKeyPCDAJNLERGYMMQ-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.73
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-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene?
The IUPAC name of 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene (CID 130558515) is 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene.
What is the SMILES notation for 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene?
The canonical SMILES for 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene is Cc1cc(CC2CSCC2Br)cs1.
What is the InChIKey of 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene?
The InChIKey is PCDAJNLERGYMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS2/c1-7-2-8(4-13-7)3-9-5-12-6-10(9)11/h2,4,9-10H,3,5-6H2,1H3.
What are the key properties of 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene?
4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene has a molecular weight of 277.25 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiolan-3-yl)methyl]-2-methylthiophene is sourced from PubChem (CID 130558515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).