2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene

C11H17BrS2 — CID 64998800

IUPAC2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene
SMILESCCC(CC)(CBr)CSc1cccs1
InChIInChI=1S/C11H17BrS2/c1-3-11(4-2,8-12)9-14-10-6-5-7-13-10/h5-7H,3-4,8-9H2,1-2H3
InChIKeyODIQLPUQTCSHNT-UHFFFAOYSA-N
MW293.29 g/mol
LogP5.04
Rot. Bonds6

About 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene

2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene (PubChem CID 64998800) has the molecular formula C11H17BrS2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene
PubChem CID64998800
Molecular FormulaC11H17BrS2
Molecular Weight293.29 g/mol
Exact Mass292.00
IUPAC Name2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene
SMILESCCC(CC)(CBr)CSc1cccs1
InChIInChI=1S/C11H17BrS2/c1-3-11(4-2,8-12)9-14-10-6-5-7-13-10/h5-7H,3-4,8-9H2,1-2H3
InChIKeyODIQLPUQTCSHNT-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.29
LogP ≤ 55.04
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 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene?
The IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene (CID 64998800) is 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene?
The canonical SMILES for 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene is CCC(CC)(CBr)CSc1cccs1.
What is the InChIKey of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene?
The InChIKey is ODIQLPUQTCSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrS2/c1-3-11(4-2,8-12)9-14-10-6-5-7-13-10/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene?
2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene has a molecular weight of 293.29 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene is sourced from PubChem (CID 64998800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).