1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene

C22H31Cl3S — CID 144960746

IUPAC1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene
SMILESCC.CCCc1cccs1.Clc1cc(Cl)cc(CCC2CCC(Cl)C2)c1
InChIInChI=1S/C13H15Cl3.C7H10S.C2H6/c14-11-4-3-9(5-11)1-2-10-6-12(15)8-13(16)7-10;1-2-4-7-5-3-6-8-7;1-2/h6-9,11H,1-5H2;3,5-6H,2,4H2,1H3;1-2H3
InChIKeyPWBQORNRJRWEOO-UHFFFAOYSA-N
MW433.92 g/mol
LogP9.06
Rot. Bonds5

About 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene

1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene (PubChem CID 144960746) has the molecular formula C22H31Cl3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene.

Molecular Properties

Compound Name1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene
PubChem CID144960746
Molecular FormulaC22H31Cl3S
Molecular Weight433.92 g/mol
Exact Mass432.12
IUPAC Name1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene
SMILESCC.CCCc1cccs1.Clc1cc(Cl)cc(CCC2CCC(Cl)C2)c1
InChIInChI=1S/C13H15Cl3.C7H10S.C2H6/c14-11-4-3-9(5-11)1-2-10-6-12(15)8-13(16)7-10;1-2-4-7-5-3-6-8-7;1-2/h6-9,11H,1-5H2;3,5-6H,2,4H2,1H3;1-2H3
InChIKeyPWBQORNRJRWEOO-UHFFFAOYSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene?
The IUPAC name of 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene (CID 144960746) is 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene.
What is the SMILES notation for 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene?
The canonical SMILES for 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene is CC.CCCc1cccs1.Clc1cc(Cl)cc(CCC2CCC(Cl)C2)c1.
What is the InChIKey of 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene?
The InChIKey is PWBQORNRJRWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3.C7H10S.C2H6/c14-11-4-3-9(5-11)1-2-10-6-12(15)8-13(16)7-10;1-2-4-7-5-3-6-8-7;1-2/h6-9,11H,1-5H2;3,5-6H,2,4H2,1H3;1-2H3.
What are the key properties of 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene?
1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene has a molecular weight of 433.92 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene is sourced from PubChem (CID 144960746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).