1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone

C18H22ClNOS — CID 167951935

IUPAC1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone
SMILESO=C(N1CCCCC1CCSc1ccc(Cl)cc1)C12CC1C2
InChIInChI=1S/C18H22ClNOS/c19-14-4-6-16(7-5-14)22-10-8-15-3-1-2-9-20(15)17(21)18-11-13(18)12-18/h4-7,13,15H,1-3,8-12H2
InChIKeyICRFYIWTYLBSHO-UHFFFAOYSA-N
MW335.90 g/mol
LogP4.61
Rot. Bonds5

About 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone

1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone (PubChem CID 167951935) has the molecular formula C18H22ClNOS and a molecular weight of 335.90 g/mol. Its IUPAC name is 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone
PubChem CID167951935
Molecular FormulaC18H22ClNOS
Molecular Weight335.90 g/mol
Exact Mass335.11
IUPAC Name1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone
SMILESO=C(N1CCCCC1CCSc1ccc(Cl)cc1)C12CC1C2
InChIInChI=1S/C18H22ClNOS/c19-14-4-6-16(7-5-14)22-10-8-15-3-1-2-9-20(15)17(21)18-11-13(18)12-18/h4-7,13,15H,1-3,8-12H2
InChIKeyICRFYIWTYLBSHO-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-(4-Chlorophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 5214920
1-{3-[(4-Chlorophenyl)thio]propanoyl}-4-methylpiperidine
CID 881575
2-(4-Chlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 4549178
1-(4-chlorophenyl)sulfanyl-N-cyclohexyl-N-cyclopropylcyclopropane-1-carboxamide
CID 11674693
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-(4-chlorophenyl)sulfanylcyclopropyl]methanone
CID 11717264
2-(4-Chlorophenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 801836
2-(4-chlorophenyl)sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351349
2-(4-chlorophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351350
2-(4-chlorophenyl)sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351351
2-(4-chlorophenyl)sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2355229
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 2355230
3-(4-Chlorophenylthio)-1-(2-methylpiperidyl)propan-1-one
CID 2985395

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone (CID 167951935) is 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone is O=C(N1CCCCC1CCSc1ccc(Cl)cc1)C12CC1C2.
What is the InChIKey of 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone?
The InChIKey is ICRFYIWTYLBSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNOS/c19-14-4-6-16(7-5-14)22-10-8-15-3-1-2-9-20(15)17(21)18-11-13(18)12-18/h4-7,13,15H,1-3,8-12H2.
What are the key properties of 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone?
1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone has a molecular weight of 335.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.0]butanyl-[2-[2-(4-chlorophenyl)sulfanylethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 167951935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).