4-Dimethylamino-4-(2-thienyl)cyclohexanone

C12H17NOS — CID 12595637

IUPAC4-(dimethylamino)-4-thiophen-2-ylcyclohexan-1-one
SMILESCN(C)C1(CCC(=O)CC1)C2=CC=CS2
InChIInChI=1S/C12H17NOS/c1-13(2)12(11-4-3-9-15-11)7-5-10(14)6-8-12/h3-4,9H,5-8H2,1-2H3
InChIKeyMWFVWRDGDVLNIJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.50
Rot. Bonds2

About 4-Dimethylamino-4-(2-thienyl)cyclohexanone

4-Dimethylamino-4-(2-thienyl)cyclohexanone (PubChem CID 12595637) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-(dimethylamino)-4-thiophen-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name4-Dimethylamino-4-(2-thienyl)cyclohexanone
PubChem CID12595637
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-(dimethylamino)-4-thiophen-2-ylcyclohexan-1-one
SMILESCN(C)C1(CCC(=O)CC1)C2=CC=CS2
InChIInChI=1S/C12H17NOS/c1-13(2)12(11-4-3-9-15-11)7-5-10(14)6-8-12/h3-4,9H,5-8H2,1-2H3
InChIKeyMWFVWRDGDVLNIJ-UHFFFAOYSA-N
XLogP1.50
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity242

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Prestwick-13G03
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CID 118662166
(2S)-2-(3-fluorothiophen-2-yl)-2-(methylamino)cyclohexan-1-one
CID 156552284
(2R)-2-(3-fluorothiophen-2-yl)-2-(methylamino)cyclohexan-1-one
CID 156803291
N-benzyl-N-butan-2-yl-3-thiophen-2-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 4-Dimethylamino-4-(2-thienyl)cyclohexanone?
The IUPAC name of 4-Dimethylamino-4-(2-thienyl)cyclohexanone (CID 12595637) is 4-(dimethylamino)-4-thiophen-2-ylcyclohexan-1-one.
What is the SMILES notation for 4-Dimethylamino-4-(2-thienyl)cyclohexanone?
The canonical SMILES for 4-Dimethylamino-4-(2-thienyl)cyclohexanone is CN(C)C1(CCC(=O)CC1)C2=CC=CS2.
What is the InChIKey of 4-Dimethylamino-4-(2-thienyl)cyclohexanone?
The InChIKey is MWFVWRDGDVLNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-13(2)12(11-4-3-9-15-11)7-5-10(14)6-8-12/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-Dimethylamino-4-(2-thienyl)cyclohexanone?
4-Dimethylamino-4-(2-thienyl)cyclohexanone has a molecular weight of 223.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Dimethylamino-4-(2-thienyl)cyclohexanone is sourced from PubChem (CID 12595637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).