(3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone

C18H24OS — CID 102830964

IUPAC(3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone
SMILESCc1sccc1C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H24OS/c1-12-14(4-5-20-12)15(19)18-8-13-6-16(2,10-18)9-17(3,7-13)11-18/h4-5,13H,6-11H2,1-3H3
InChIKeyMOXUXULYRZINLW-UHFFFAOYSA-N
MW288.46 g/mol
LogP5.24
Rot. Bonds2

About (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone

(3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone (PubChem CID 102830964) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone
PubChem CID102830964
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name(3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone
SMILESCc1sccc1C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H24OS/c1-12-14(4-5-20-12)15(19)18-8-13-6-16(2,10-18)9-17(3,7-13)11-18/h4-5,13H,6-11H2,1-3H3
InChIKeyMOXUXULYRZINLW-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone (CID 102830964) is (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone is Cc1sccc1C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone?
The InChIKey is MOXUXULYRZINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24OS/c1-12-14(4-5-20-12)15(19)18-8-13-6-16(2,10-18)9-17(3,7-13)11-18/h4-5,13H,6-11H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone?
(3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone has a molecular weight of 288.46 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(2-methylthiophen-3-yl)methanone is sourced from PubChem (CID 102830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).