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

C18H25ClS — CID 79999327

IUPAC2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(C(Cl)Cc1cccs1)(C3)C2
InChIInChI=1S/C18H25ClS/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15(19)6-14-4-3-5-20-14/h3-5,13,15H,6-12H2,1-2H3
InChIKeyWYUNHFCDGROFFT-UHFFFAOYSA-N
MW308.92 g/mol
LogP5.89
Rot. Bonds3

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

2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene (PubChem CID 79999327) has the molecular formula C18H25ClS and a molecular weight of 308.92 g/mol. Its IUPAC name is 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
PubChem CID79999327
Molecular FormulaC18H25ClS
Molecular Weight308.92 g/mol
Exact Mass308.14
IUPAC Name2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(C(Cl)Cc1cccs1)(C3)C2
InChIInChI=1S/C18H25ClS/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15(19)6-14-4-3-5-20-14/h3-5,13,15H,6-12H2,1-2H3
InChIKeyWYUNHFCDGROFFT-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.92
LogP ≤ 55.89
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

1-(1-adamantyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 63420269
2-[2-chloro-2-(2,2-dimethylcyclohexyl)ethyl]thiophene
CID 107183538
(3-methyl-1-adamantyl)-thiophen-2-ylmethanamine
CID 113402734
1-(1-adamantyl)-N-methyl-3-thiophen-2-ylpropan-2-amine
CID 79988196
2-(2-chloro-3-ethylpentyl)thiophene
CID 63520573
1-(3-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
CID 80528929
2-[2-(2-adamantyl)-2-chloroethyl]thiophene
CID 81095706
1-(2,2-dimethylcyclopentyl)-2-thiophen-2-ylethanamine
CID 107179421
1-(2,2-dimethylcyclopentyl)-N-methyl-2-thiophen-2-ylethanamine
CID 107179492
(3,5-dimethyl-1-adamantyl)-(4-fluorophenyl)methanol
CID 79998019
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
2-(1-adamantyl)-N-(thiophen-2-ylmethyl)propanamide
CID 91580682

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
The IUPAC name of 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene (CID 79999327) is 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
The canonical SMILES for 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene is CC12CC3CC(C)(C1)CC(C(Cl)Cc1cccs1)(C3)C2.
What is the InChIKey of 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
The InChIKey is WYUNHFCDGROFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClS/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)15(19)6-14-4-3-5-20-14/h3-5,13,15H,6-12H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene?
2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene has a molecular weight of 308.92 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene is sourced from PubChem (CID 79999327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).