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

C9H12Cl2S — CID 79448287

IUPAC3-[4-chloro-3-(chloromethyl)butyl]thiophene
SMILESClCC(CCl)CCc1ccsc1
InChIInChI=1S/C9H12Cl2S/c10-5-9(6-11)2-1-8-3-4-12-7-8/h3-4,7,9H,1-2,5-6H2
InChIKeyZUTAXZZWIPZECN-UHFFFAOYSA-N
MW223.17 g/mol
LogP3.77
Rot. Bonds5

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

3-[4-chloro-3-(chloromethyl)butyl]thiophene (PubChem CID 79448287) has the molecular formula C9H12Cl2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 3-[4-chloro-3-(chloromethyl)butyl]thiophene.

Molecular Properties

Compound Name3-[4-chloro-3-(chloromethyl)butyl]thiophene
PubChem CID79448287
Molecular FormulaC9H12Cl2S
Molecular Weight223.17 g/mol
Exact Mass222.00
IUPAC Name3-[4-chloro-3-(chloromethyl)butyl]thiophene
SMILESClCC(CCl)CCc1ccsc1
InChIInChI=1S/C9H12Cl2S/c10-5-9(6-11)2-1-8-3-4-12-7-8/h3-4,7,9H,1-2,5-6H2
InChIKeyZUTAXZZWIPZECN-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 53.77
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

3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene
CID 66035727
3-[2-(chloromethyl)pentyl]thiophene
CID 66036116
1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol
CID 112575293
3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]thiophene
CID 66049250
2-methyl-4-thiophen-3-ylbutanal
CID 64664525
1-cyclopropyl-N-methyl-3-thiophen-3-ylpropan-1-amine
CID 63354899
1,4-di(thiophen-3-yl)butan-2-ylhydrazine
CID 105306843
5-methyl-1-thiophen-3-ylhexane-3,4-diol
CID 103456568
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
1-cyclopropyl-3-thiophen-3-ylpropan-1-ol
CID 63354651
1-(5-chlorofuran-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 106692043
4-propyl-1-thiophen-3-ylheptan-3-ol
CID 115798450

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(chloromethyl)butyl]thiophene?
The IUPAC name of 3-[4-chloro-3-(chloromethyl)butyl]thiophene (CID 79448287) is 3-[4-chloro-3-(chloromethyl)butyl]thiophene.
What is the SMILES notation for 3-[4-chloro-3-(chloromethyl)butyl]thiophene?
The canonical SMILES for 3-[4-chloro-3-(chloromethyl)butyl]thiophene is ClCC(CCl)CCc1ccsc1.
What is the InChIKey of 3-[4-chloro-3-(chloromethyl)butyl]thiophene?
The InChIKey is ZUTAXZZWIPZECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2S/c10-5-9(6-11)2-1-8-3-4-12-7-8/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 3-[4-chloro-3-(chloromethyl)butyl]thiophene?
3-[4-chloro-3-(chloromethyl)butyl]thiophene has a molecular weight of 223.17 g/mol, XLogP of 3.77, 5 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)butyl]thiophene is sourced from PubChem (CID 79448287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).