2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene

C13H17Cl3S — CID 65022750

IUPAC2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene
SMILESClc1cc(C(Cl)C2CCCCCCC2)c(Cl)s1
InChIInChI=1S/C13H17Cl3S/c14-11-8-10(13(16)17-11)12(15)9-6-4-2-1-3-5-7-9/h8-9,12H,1-7H2
InChIKeyARZGQELNIHBDGM-UHFFFAOYSA-N
MW311.71 g/mol
LogP6.70
Rot. Bonds2

About 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene

2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene (PubChem CID 65022750) has the molecular formula C13H17Cl3S and a molecular weight of 311.71 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene
PubChem CID65022750
Molecular FormulaC13H17Cl3S
Molecular Weight311.71 g/mol
Exact Mass310.01
IUPAC Name2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene
SMILESClc1cc(C(Cl)C2CCCCCCC2)c(Cl)s1
InChIInChI=1S/C13H17Cl3S/c14-11-8-10(13(16)17-11)12(15)9-6-4-2-1-3-5-7-9/h8-9,12H,1-7H2
InChIKeyARZGQELNIHBDGM-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.71
LogP ≤ 56.70
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

2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene
CID 63436878
N-[cyclooctyl-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 65018310
N-[cyclohexyl-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493095
N-[cyclohexyl-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497782
2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene
CID 107964502
cyclopropyl-(2,5-dichlorothiophen-3-yl)methanamine
CID 5201764
3-(1-bromo-2-cyclopropylpropyl)-2,5-dichlorothiophene
CID 83149199
3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene
CID 63436563
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
N-[cyclobutyl-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497808
1-chloro-2-[chloro(cyclohexyl)methyl]benzene
CID 86209125
3-cyclopentyl-1-(2,5-dichlorothiophen-3-yl)propan-1-ol
CID 63426516

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene (CID 65022750) is 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene is Clc1cc(C(Cl)C2CCCCCCC2)c(Cl)s1.
What is the InChIKey of 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene?
The InChIKey is ARZGQELNIHBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3S/c14-11-8-10(13(16)17-11)12(15)9-6-4-2-1-3-5-7-9/h8-9,12H,1-7H2.
What are the key properties of 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene?
2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene has a molecular weight of 311.71 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene is sourced from PubChem (CID 65022750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).