3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene

C10H14Cl2S — CID 80530259

IUPAC3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene
SMILESCCC(C)(C)C(Cl)c1sccc1Cl
InChIInChI=1S/C10H14Cl2S/c1-4-10(2,3)9(12)8-7(11)5-6-13-8/h5-6,9H,4H2,1-3H3
InChIKeyOKIGGUKTDGSNNX-UHFFFAOYSA-N
MW237.19 g/mol
LogP5.12
Rot. Bonds3

About 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene

3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene (PubChem CID 80530259) has the molecular formula C10H14Cl2S and a molecular weight of 237.19 g/mol. Its IUPAC name is 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene.

Molecular Properties

Compound Name3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene
PubChem CID80530259
Molecular FormulaC10H14Cl2S
Molecular Weight237.19 g/mol
Exact Mass236.02
IUPAC Name3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene
SMILESCCC(C)(C)C(Cl)c1sccc1Cl
InChIInChI=1S/C10H14Cl2S/c1-4-10(2,3)9(12)8-7(11)5-6-13-8/h5-6,9H,4H2,1-3H3
InChIKeyOKIGGUKTDGSNNX-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.19
LogP ≤ 55.12
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-bromo-2-(1-chloro-2,2-dimethylbutyl)thiophene
CID 80535903
1-(3-chlorothiophen-2-yl)-2,2-dimethylbutan-1-ol
CID 80530613
1-(3-chlorothiophen-2-yl)-2-(dimethylamino)-2-methylbutan-1-ol
CID 107359559
2-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80530251
1-(3-chlorothiophen-2-yl)-3,3-difluorobutan-1-ol
CID 131081703
(3-chlorothiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 80641514
3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
CID 80530507
1-(3-chlorothiophen-2-yl)-2,2-difluoropropan-1-ol
CID 130701576
1-(3-chlorothiophen-2-yl)-2-ethyl-2-phenylbutan-1-amine
CID 107359724
1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol
CID 107359632
1-(3-chlorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 107361905
bis(3-chlorothiophen-2-yl)methanol
CID 80642135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene?
The IUPAC name of 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene (CID 80530259) is 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene.
What is the SMILES notation for 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene?
The canonical SMILES for 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene is CCC(C)(C)C(Cl)c1sccc1Cl.
What is the InChIKey of 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene?
The InChIKey is OKIGGUKTDGSNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2S/c1-4-10(2,3)9(12)8-7(11)5-6-13-8/h5-6,9H,4H2,1-3H3.
What are the key properties of 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene?
3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene has a molecular weight of 237.19 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene is sourced from PubChem (CID 80530259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).