5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one

C13H17NOS — CID 2841559

IUPAC5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2cccs2)C1
InChIInChI=1S/C13H17NOS/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3
InChIKeyAOSALUNKOSBCNU-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.11
Rot. Bonds3

About 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one (PubChem CID 2841559) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
PubChem CID2841559
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2cccs2)C1
InChIInChI=1S/C13H17NOS/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3
InChIKeyAOSALUNKOSBCNU-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one (CID 2841559) is 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2cccs2)C1.
What is the InChIKey of 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
The InChIKey is AOSALUNKOSBCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2)7-10(6-11(15)8-13)14-9-12-4-3-5-16-12/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one has a molecular weight of 235.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 2841559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).