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

C16H19ClOS — CID 79559089

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
SMILESO=C(CSc1cccc(Cl)c1)CC1CC2CCC1C2
InChIInChI=1S/C16H19ClOS/c17-14-2-1-3-16(9-14)19-10-15(18)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2
InChIKeyIOOWKGBTQQAXRN-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.83
Rot. Bonds5

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

1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one (PubChem CID 79559089) 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-(3-chlorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
PubChem CID79559089
Molecular FormulaC16H19ClOS
Molecular Weight294.85 g/mol
Exact Mass294.08
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
SMILESO=C(CSc1cccc(Cl)c1)CC1CC2CCC1C2
InChIInChI=1S/C16H19ClOS/c17-14-2-1-3-16(9-14)19-10-15(18)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2
InChIKeyIOOWKGBTQQAXRN-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

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

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 79558974
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)benzaldehyde
CID 79550608
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
CID 11944489
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chloro-6-fluorophenyl)propan-2-one
CID 63527858
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19295318
1-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 114854003
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
2-(3-chlorophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66147247

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one (CID 79559089) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one is O=C(CSc1cccc(Cl)c1)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one?
The InChIKey is IOOWKGBTQQAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClOS/c17-14-2-1-3-16(9-14)19-10-15(18)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-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-(3-chlorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 79559089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).