2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone

C13H20OS — CID 80595866

IUPAC2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)C1CC2CCC1C2
InChIInChI=1S/C13H20OS/c14-13(12-3-1-2-6-15-12)11-8-9-4-5-10(11)7-9/h9-12H,1-8H2
InChIKeyMEVWNJMSCGUCMY-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.28
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone

2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone (PubChem CID 80595866) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone
PubChem CID80595866
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)C1CC2CCC1C2
InChIInChI=1S/C13H20OS/c14-13(12-3-1-2-6-15-12)11-8-9-4-5-10(11)7-9/h9-12H,1-8H2
InChIKeyMEVWNJMSCGUCMY-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone
CID 80596174
(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone
CID 80622877
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
thiane-2-carboxamide
CID 54328325
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
oxan-3-yl(thian-2-yl)methanone
CID 80595628
N-[(3-hydroxycyclobutyl)methyl]thiane-2-carboxamide
CID 80595405
2-bicyclo[2.2.1]heptanyl-(1-hydroxycyclopentyl)methanone
CID 130494486
piperidin-1-yl(thian-2-yl)methanone
CID 80596392

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone (CID 80595866) is 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone is O=C(C1CCCCS1)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone?
The InChIKey is MEVWNJMSCGUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c14-13(12-3-1-2-6-15-12)11-8-9-4-5-10(11)7-9/h9-12H,1-8H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone?
2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone has a molecular weight of 224.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone is sourced from PubChem (CID 80595866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).