2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone

C17H22OS — CID 81095528

IUPAC2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)C2C3CC4CC(C3)CC2C4)c(C)s1
InChIInChI=1S/C17H22OS/c1-9-3-15(10(2)19-9)17(18)16-13-5-11-4-12(7-13)8-14(16)6-11/h3,11-14,16H,4-8H2,1-2H3
InChIKeySYCJKQVVKJAWMI-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.62
Rot. Bonds2

About 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone

2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone (PubChem CID 81095528) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone.

Molecular Properties

Compound Name2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone
PubChem CID81095528
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)C2C3CC4CC(C3)CC2C4)c(C)s1
InChIInChI=1S/C17H22OS/c1-9-3-15(10(2)19-9)17(18)16-13-5-11-4-12(7-13)8-14(16)6-11/h3,11-14,16H,4-8H2,1-2H3
InChIKeySYCJKQVVKJAWMI-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone?
The IUPAC name of 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone (CID 81095528) is 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone.
What is the SMILES notation for 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone?
The canonical SMILES for 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone is Cc1cc(C(=O)C2C3CC4CC(C3)CC2C4)c(C)s1.
What is the InChIKey of 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone?
The InChIKey is SYCJKQVVKJAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-9-3-15(10(2)19-9)17(18)16-13-5-11-4-12(7-13)8-14(16)6-11/h3,11-14,16H,4-8H2,1-2H3.
What are the key properties of 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone?
2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone has a molecular weight of 274.43 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone is sourced from PubChem (CID 81095528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).