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

C16H18Cl2S — CID 79446968

IUPAC2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
SMILESCc1ccc(C(CCl)(CCl)CCc2cccs2)cc1
InChIInChI=1S/C16H18Cl2S/c1-13-4-6-14(7-5-13)16(11-17,12-18)9-8-15-3-2-10-19-15/h2-7,10H,8-9,11-12H2,1H3
InChIKeyHIYKOSUQYSHKMY-UHFFFAOYSA-N
MW313.29 g/mol
LogP5.40
Rot. Bonds6

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

2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene (PubChem CID 79446968) has the molecular formula C16H18Cl2S and a molecular weight of 313.29 g/mol. Its IUPAC name is 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene.

Molecular Properties

Compound Name2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
PubChem CID79446968
Molecular FormulaC16H18Cl2S
Molecular Weight313.29 g/mol
Exact Mass312.05
IUPAC Name2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene
SMILESCc1ccc(C(CCl)(CCl)CCc2cccs2)cc1
InChIInChI=1S/C16H18Cl2S/c1-13-4-6-14(7-5-13)16(11-17,12-18)9-8-15-3-2-10-19-15/h2-7,10H,8-9,11-12H2,1H3
InChIKeyHIYKOSUQYSHKMY-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.29
LogP ≤ 55.40
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-methylphenyl)-4-thiophen-2-ylbutan-2-ol
CID 65145168
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
CID 79453243
2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
CID 79452893
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]thiophene
CID 79447054
2-[2-(4-methylphenyl)ethyl]thiophene
CID 10488340
2-[3-(chloromethyl)-3-methylhexyl]thiophene
CID 66034465
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
2-[4-(4-methylphenyl)butyl]thiophene
CID 10585578
1-[1-chloro-2-(chloromethyl)-5-methoxypentan-2-yl]-4-methylbenzene
CID 79448262
1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
2-(4-ethylphenyl)-4-thiophen-2-ylbutan-2-amine
CID 63774402
2-(2-methylphenyl)-4-thiophen-2-ylbutan-2-amine
CID 55235928

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene?
The IUPAC name of 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene (CID 79446968) is 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene.
What is the SMILES notation for 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene?
The canonical SMILES for 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene is Cc1ccc(C(CCl)(CCl)CCc2cccs2)cc1.
What is the InChIKey of 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene?
The InChIKey is HIYKOSUQYSHKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2S/c1-13-4-6-14(7-5-13)16(11-17,12-18)9-8-15-3-2-10-19-15/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene?
2-[4-chloro-3-(chloromethyl)-3-(4-methylphenyl)butyl]thiophene has a molecular weight of 313.29 g/mol, XLogP of 5.40, 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-(4-methylphenyl)butyl]thiophene is sourced from PubChem (CID 79446968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).