(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone

C13H18OS — CID 64740221

IUPAC(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
SMILESCC1CCC(C(=O)c2cccs2)CC1C
InChIInChI=1S/C13H18OS/c1-9-5-6-11(8-10(9)2)13(14)12-4-3-7-15-12/h3-4,7,9-11H,5-6,8H2,1-2H3
InChIKeyBCKJWXHXUMIFSB-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.00
Rot. Bonds2

About (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone

(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone (PubChem CID 64740221) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
PubChem CID64740221
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
SMILESCC1CCC(C(=O)c2cccs2)CC1C
InChIInChI=1S/C13H18OS/c1-9-5-6-11(8-10(9)2)13(14)12-4-3-7-15-12/h3-4,7,9-11H,5-6,8H2,1-2H3
InChIKeyBCKJWXHXUMIFSB-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975502
azetidin-3-yl(thiophen-2-yl)methanone
CID 58080702
pyrrolidin-3-yl(thiophen-2-yl)methanone
CID 68933269
[1-(cyclobutanecarbonyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394397
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466
[1-(morpholine-4-carbonyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394387
cis-(1S,3R)-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676600
cis-(1R,3S)-3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 106320873
N-[1-(thiophene-2-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446282
N-[(Z)-1-thiophen-2-ylethylideneamino]cyclopropanecarboxamide
CID 6340204
(2-aminocyclopentyl)-thiophen-2-ylmethanone
CID 116580321

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone?
The IUPAC name of (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone (CID 64740221) is (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone?
The canonical SMILES for (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone is CC1CCC(C(=O)c2cccs2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone?
The InChIKey is BCKJWXHXUMIFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-9-5-6-11(8-10(9)2)13(14)12-4-3-7-15-12/h3-4,7,9-11H,5-6,8H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone?
(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone has a molecular weight of 222.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone is sourced from PubChem (CID 64740221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).