2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene

C11H16Cl2S — CID 79447784

IUPAC2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene
SMILESCC(C)C(CCl)(CCl)Cc1cccs1
InChIInChI=1S/C11H16Cl2S/c1-9(2)11(7-12,8-13)6-10-4-3-5-14-10/h3-5,9H,6-8H2,1-2H3
InChIKeyJAVPDTANWWYRGQ-UHFFFAOYSA-N
MW251.22 g/mol
LogP4.41
Rot. Bonds5

About 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene

2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene (PubChem CID 79447784) has the molecular formula C11H16Cl2S and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene.

Molecular Properties

Compound Name2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene
PubChem CID79447784
Molecular FormulaC11H16Cl2S
Molecular Weight251.22 g/mol
Exact Mass250.03
IUPAC Name2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene
SMILESCC(C)C(CCl)(CCl)Cc1cccs1
InChIInChI=1S/C11H16Cl2S/c1-9(2)11(7-12,8-13)6-10-4-3-5-14-10/h3-5,9H,6-8H2,1-2H3
InChIKeyJAVPDTANWWYRGQ-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 54.41
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

2-[2-(chloromethyl)-2-methylpentyl]thiophene
CID 66035583
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]thiophene
CID 79447054
2-methyl-1-thiophen-2-ylpropan-2-amine
CID 13096683
2-[3-(chloromethyl)-3-methylhexyl]thiophene
CID 66034465
3-fluoro-3-methyl-4-thiophen-2-ylbutan-2-amine
CID 130574546
N,4,4-trimethyl-5-thiophen-2-ylpentan-2-amine
CID 64718072
2-methyl-N-propan-2-yl-2-(thiophen-2-ylmethyl)pentan-1-amine
CID 62725024
1-chloro-N-(2-thiophen-2-ylethyl)propan-2-amine
CID 65025687
2-(2,2-difluoro-2-iodoethyl)thiophene
CID 175168405
2-[2,2-bis(bromomethyl)butyl]thiophene
CID 79456515
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
3-chloro-2,2-dimethyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 115363553

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene?
The IUPAC name of 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene (CID 79447784) is 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene.
What is the SMILES notation for 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene?
The canonical SMILES for 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene is CC(C)C(CCl)(CCl)Cc1cccs1.
What is the InChIKey of 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene?
The InChIKey is JAVPDTANWWYRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2S/c1-9(2)11(7-12,8-13)6-10-4-3-5-14-10/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene?
2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene has a molecular weight of 251.22 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(chloromethyl)-3-methylbutyl]thiophene is sourced from PubChem (CID 79447784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).