2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene

C15H15Cl3S — CID 79453243

IUPAC2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
SMILESClCC(CCl)(CCc1cccs1)c1cccc(Cl)c1
InChIInChI=1S/C15H15Cl3S/c16-10-15(11-17,7-6-14-5-2-8-19-14)12-3-1-4-13(18)9-12/h1-5,8-9H,6-7,10-11H2
InChIKeyQBRVOXYARWARKR-UHFFFAOYSA-N
MW333.71 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene

2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene (PubChem CID 79453243) has the molecular formula C15H15Cl3S and a molecular weight of 333.71 g/mol. Its IUPAC name is 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene.

Molecular Properties

Compound Name2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
PubChem CID79453243
Molecular FormulaC15H15Cl3S
Molecular Weight333.71 g/mol
Exact Mass332.00
IUPAC Name2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
SMILESClCC(CCl)(CCc1cccs1)c1cccc(Cl)c1
InChIInChI=1S/C15H15Cl3S/c16-10-15(11-17,7-6-14-5-2-8-19-14)12-3-1-4-13(18)9-12/h1-5,8-9H,6-7,10-11H2
InChIKeyQBRVOXYARWARKR-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.71
LogP ≤ 55.75
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-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
CID 79452893
2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
CID 79446968
1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
CID 79453495
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]thiophene
CID 79447054
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]-1-methylimidazole
CID 114532828
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753
2-[3-(chloromethyl)-3-methylhexyl]thiophene
CID 66034465
3-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 18111212
2-bromo-5-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]thiophene
CID 79456321
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-3-fluorobenzene
CID 115984651
4-(3-chlorophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 110676338
3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
CID 115481319

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene?
The IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene (CID 79453243) is 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene.
What is the SMILES notation for 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene?
The canonical SMILES for 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene is ClCC(CCl)(CCc1cccs1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene?
The InChIKey is QBRVOXYARWARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3S/c16-10-15(11-17,7-6-14-5-2-8-19-14)12-3-1-4-13(18)9-12/h1-5,8-9H,6-7,10-11H2.
What are the key properties of 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene?
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene has a molecular weight of 333.71 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene is sourced from PubChem (CID 79453243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).