3-chloro-2-[chloro(cyclooctyl)methyl]thiophene

C13H18Cl2S — CID 80530285

IUPAC3-chloro-2-[chloro(cyclooctyl)methyl]thiophene
SMILESClc1ccsc1C(Cl)C1CCCCCCC1
InChIInChI=1S/C13H18Cl2S/c14-11-8-9-16-13(11)12(15)10-6-4-2-1-3-5-7-10/h8-10,12H,1-7H2
InChIKeyZGMJYMWMNNTKTN-UHFFFAOYSA-N
MW277.26 g/mol
LogP6.04
Rot. Bonds2

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

3-chloro-2-[chloro(cyclooctyl)methyl]thiophene (PubChem CID 80530285) has the molecular formula C13H18Cl2S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[chloro(cyclooctyl)methyl]thiophene
PubChem CID80530285
Molecular FormulaC13H18Cl2S
Molecular Weight277.26 g/mol
Exact Mass276.05
IUPAC Name3-chloro-2-[chloro(cyclooctyl)methyl]thiophene
SMILESClc1ccsc1C(Cl)C1CCCCCCC1
InChIInChI=1S/C13H18Cl2S/c14-11-8-9-16-13(11)12(15)10-6-4-2-1-3-5-7-10/h8-10,12H,1-7H2
InChIKeyZGMJYMWMNNTKTN-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.26
LogP ≤ 56.04
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-chloro-2-[chloro(cyclobutyl)methyl]thiophene
CID 80530412
3-chloro-2-(1-chloro-2-cyclopropylpropyl)thiophene
CID 83148975
1-(3-chlorothiophen-2-yl)-1-cyclobutyl-N-methylmethanamine
CID 80529179
3-chloro-2-(1-chloro-3-cyclopentylpropyl)thiophene
CID 80530376
3-bromo-2-[chloro(cyclopropyl)methyl]thiophene
CID 80536056
1-(3-chlorothiophen-2-yl)-2-cyclohexyl-2-ethoxyethanamine
CID 107360324
1-[(S)-(3-chlorothiophen-2-yl)-cyclopentylmethyl]piperazine
CID 171276236
2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
CID 80531920
1-(3-chlorothiophen-2-yl)-2-cyclopropylpropan-1-ol
CID 83148451
1-(3-chlorothiophen-2-yl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83154901
1-chloro-2-[chloro(cyclohexyl)methyl]benzene
CID 86209125
1-(3-chlorothiophen-2-yl)-2-cyclopentyl-N-ethylethanamine
CID 80528924

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene?
The IUPAC name of 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene (CID 80530285) is 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene.
What is the SMILES notation for 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene?
The canonical SMILES for 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene is Clc1ccsc1C(Cl)C1CCCCCCC1.
What is the InChIKey of 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene?
The InChIKey is ZGMJYMWMNNTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2S/c14-11-8-9-16-13(11)12(15)10-6-4-2-1-3-5-7-10/h8-10,12H,1-7H2.
What are the key properties of 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene?
3-chloro-2-[chloro(cyclooctyl)methyl]thiophene has a molecular weight of 277.26 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[chloro(cyclooctyl)methyl]thiophene is sourced from PubChem (CID 80530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).