2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone

C14H22OS — CID 80596174

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)C1CCCCS1
InChIInChI=1S/C14H22OS/c15-13(14-3-1-2-6-16-14)9-12-8-10-4-5-11(12)7-10/h10-12,14H,1-9H2
InChIKeyBPVWPOUPKSYWPN-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.67
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone (PubChem CID 80596174) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone
PubChem CID80596174
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)C1CCCCS1
InChIInChI=1S/C14H22OS/c15-13(14-3-1-2-6-16-14)9-12-8-10-4-5-11(12)7-10/h10-12,14H,1-9H2
InChIKeyBPVWPOUPKSYWPN-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone with MolForge

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Related Compounds

2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone
CID 80595866
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
1-(2-aminocyclopentyl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 116580084
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 116575895
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 114975460
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-cyclohexylurea
CID 26974944
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
N-(1-adamantylmethyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 25362197

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone (CID 80596174) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone is O=C(CC1CC2CCC1C2)C1CCCCS1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone?
The InChIKey is BPVWPOUPKSYWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c15-13(14-3-1-2-6-16-14)9-12-8-10-4-5-11(12)7-10/h10-12,14H,1-9H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone has a molecular weight of 238.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80596174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).