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

C15H15Cl3S — CID 79453047

IUPAC3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
SMILESClCC(CCl)(CCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl3S/c16-10-15(11-17,7-5-12-6-8-19-9-12)13-1-3-14(18)4-2-13/h1-4,6,8-9H,5,7,10-11H2
InChIKeyHHACHDOYTUFEBC-UHFFFAOYSA-N
MW333.71 g/mol
LogP5.75
Rot. Bonds6

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

3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene (PubChem CID 79453047) has the molecular formula C15H15Cl3S and a molecular weight of 333.71 g/mol. Its IUPAC name is 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene.

Molecular Properties

Compound Name3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
PubChem CID79453047
Molecular FormulaC15H15Cl3S
Molecular Weight333.71 g/mol
Exact Mass332.00
IUPAC Name3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
SMILESClCC(CCl)(CCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl3S/c16-10-15(11-17,7-5-12-6-8-19-9-12)13-1-3-14(18)4-2-13/h1-4,6,8-9H,5,7,10-11H2
InChIKeyHHACHDOYTUFEBC-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-chlorophenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450489
3-[3-(chloromethyl)-3-ethylpentyl]thiophene
CID 66034934
3-[(4-chlorophenyl)methyl]thiophene
CID 24764290
3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene
CID 79447206
1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 79453553
4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
CID 113318966
2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450592
3-[4-chloro-3-(chloromethyl)butyl]thiophene
CID 79448287
2-ethyl-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450472
3,4-dimethyl-1-thiophen-3-ylpentan-3-ol
CID 65146406
4-thiophen-3-ylbutan-1-ol
CID 54222621
1-(4-chlorophenoxy)-4-thiophen-3-ylbutan-2-amine
CID 105147757

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene?
The IUPAC name of 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene (CID 79453047) is 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene.
What is the SMILES notation for 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene?
The canonical SMILES for 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene is ClCC(CCl)(CCc1ccsc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene?
The InChIKey is HHACHDOYTUFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3S/c16-10-15(11-17,7-5-12-6-8-19-9-12)13-1-3-14(18)4-2-13/h1-4,6,8-9H,5,7,10-11H2.
What are the key properties of 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene?
3-[4-chloro-3-(chloromethyl)-3-(4-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 3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene is sourced from PubChem (CID 79453047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).