2-[2-(2-adamantyl)-2-chloroethyl]thiophene

C16H21ClS — CID 81095706

IUPAC2-[2-(2-adamantyl)-2-chloroethyl]thiophene
SMILESClC(Cc1cccs1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21ClS/c17-15(9-14-2-1-3-18-14)16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,10-13,15-16H,4-9H2
InChIKeyBWXUHGXBVSBTLS-UHFFFAOYSA-N
MW280.86 g/mol
LogP4.97
Rot. Bonds3

About 2-[2-(2-adamantyl)-2-chloroethyl]thiophene

2-[2-(2-adamantyl)-2-chloroethyl]thiophene (PubChem CID 81095706) has the molecular formula C16H21ClS and a molecular weight of 280.86 g/mol. Its IUPAC name is 2-[2-(2-adamantyl)-2-chloroethyl]thiophene.

Molecular Properties

Compound Name2-[2-(2-adamantyl)-2-chloroethyl]thiophene
PubChem CID81095706
Molecular FormulaC16H21ClS
Molecular Weight280.86 g/mol
Exact Mass280.11
IUPAC Name2-[2-(2-adamantyl)-2-chloroethyl]thiophene
SMILESClC(Cc1cccs1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21ClS/c17-15(9-14-2-1-3-18-14)16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,10-13,15-16H,4-9H2
InChIKeyBWXUHGXBVSBTLS-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 54.97
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-(2-adamantyl)-2-thiophen-2-ylethanol
CID 81095479
2-(2-chloro-3-ethylpentyl)thiophene
CID 63520573
2-[2-chloro-2-(2,2-dimethylcyclohexyl)ethyl]thiophene
CID 107183538
2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
CID 104522122
1-(1-adamantyl)-N-methyl-3-thiophen-2-ylpropan-2-amine
CID 79988196
2-(5-chloro-5-cyclopropylpentyl)thiophene
CID 64507542
1-(1-adamantyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 63420269
1-chloro-3-thiophen-2-ylpropan-2-ol
CID 82254078
1-(2-methylcyclopropyl)-2-thiophen-2-ylethanamine
CID 61078130
2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
CID 79999327
(1S)-1-[(2S)-oxiran-2-yl]-2-thiophen-2-ylethanol
CID 101201704
2-[2-chloro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
CID 55149357

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-adamantyl)-2-chloroethyl]thiophene?
The IUPAC name of 2-[2-(2-adamantyl)-2-chloroethyl]thiophene (CID 81095706) is 2-[2-(2-adamantyl)-2-chloroethyl]thiophene.
What is the SMILES notation for 2-[2-(2-adamantyl)-2-chloroethyl]thiophene?
The canonical SMILES for 2-[2-(2-adamantyl)-2-chloroethyl]thiophene is ClC(Cc1cccs1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-(2-adamantyl)-2-chloroethyl]thiophene?
The InChIKey is BWXUHGXBVSBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClS/c17-15(9-14-2-1-3-18-14)16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,10-13,15-16H,4-9H2.
What are the key properties of 2-[2-(2-adamantyl)-2-chloroethyl]thiophene?
2-[2-(2-adamantyl)-2-chloroethyl]thiophene has a molecular weight of 280.86 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-adamantyl)-2-chloroethyl]thiophene is sourced from PubChem (CID 81095706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).