1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one

C16H19ClOS — CID 79558974

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
SMILESO=C(CSc1ccccc1Cl)CC1CC2CCC1C2
InChIInChI=1S/C16H19ClOS/c17-15-3-1-2-4-16(15)19-10-14(18)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2
InChIKeyBQKKEAYASPZEFQ-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.83
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one (PubChem CID 79558974) has the molecular formula C16H19ClOS and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
PubChem CID79558974
Molecular FormulaC16H19ClOS
Molecular Weight294.85 g/mol
Exact Mass294.08
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
SMILESO=C(CSc1ccccc1Cl)CC1CC2CCC1C2
InChIInChI=1S/C16H19ClOS/c17-15-3-1-2-4-16(15)19-10-14(18)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2
InChIKeyBQKKEAYASPZEFQ-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 79559089
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N'-[2-(2-fluorophenyl)sulfanylacetyl]acetohydrazide
CID 11919710
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one
CID 63527858
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
CID 79591378
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 115784962
(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556909
[2-(benzhydrylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2352480
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
CID 79558066
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloro-1-phenylethyl)acetamide
CID 114300183
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
N-benzhydryl-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methylacetamide
CID 21174649

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one (CID 79558974) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one is O=C(CSc1ccccc1Cl)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one?
The InChIKey is BQKKEAYASPZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClOS/c17-15-3-1-2-4-16(15)19-10-14(18)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one has a molecular weight of 294.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 79558974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).