2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene

C18H24Cl2S — CID 79988861

IUPAC2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(CC(Cl)c1ccc(Cl)s1)(C3)C2
InChIInChI=1S/C18H24Cl2S/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-13(19)14-3-4-15(20)21-14/h3-4,12-13H,5-11H2,1-2H3
InChIKeyQSTHSEJHBAVALR-UHFFFAOYSA-N
MW343.36 g/mol
LogP7.07
Rot. Bonds3

About 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene

2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene (PubChem CID 79988861) has the molecular formula C18H24Cl2S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene.

Molecular Properties

Compound Name2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
PubChem CID79988861
Molecular FormulaC18H24Cl2S
Molecular Weight343.36 g/mol
Exact Mass342.10
IUPAC Name2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(CC(Cl)c1ccc(Cl)s1)(C3)C2
InChIInChI=1S/C18H24Cl2S/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-13(19)14-3-4-15(20)21-14/h3-4,12-13H,5-11H2,1-2H3
InChIKeyQSTHSEJHBAVALR-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.36
LogP ≤ 57.07
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 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
The IUPAC name of 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene (CID 79988861) is 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene.
What is the SMILES notation for 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
The canonical SMILES for 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene is CC12CC3CC(C)(C1)CC(CC(Cl)c1ccc(Cl)s1)(C3)C2.
What is the InChIKey of 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
The InChIKey is QSTHSEJHBAVALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2S/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-13(19)14-3-4-15(20)21-14/h3-4,12-13H,5-11H2,1-2H3.
What are the key properties of 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene has a molecular weight of 343.36 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene is sourced from PubChem (CID 79988861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).