(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one

C16H20ClNOS — CID 99707450

IUPAC(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
SMILESC[C@H](Sc1ccccc1Cl)C(=O)N1CCC2(CCC2)C1
InChIInChI=1S/C16H20ClNOS/c1-12(20-14-6-3-2-5-13(14)17)15(19)18-10-9-16(11-18)7-4-8-16/h2-3,5-6,12H,4,7-11H2,1H3/t12-/m0/s1
InChIKeyRUIIPCPJTZFJOT-LBPRGKRZSA-N
MW309.86 g/mol
LogP4.22
Rot. Bonds3

About (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one

(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one (PubChem CID 99707450) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
PubChem CID99707450
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
SMILESC[C@H](Sc1ccccc1Cl)C(=O)N1CCC2(CCC2)C1
InChIInChI=1S/C16H20ClNOS/c1-12(20-14-6-3-2-5-13(14)17)15(19)18-10-9-16(11-18)7-4-8-16/h2-3,5-6,12H,4,7-11H2,1H3/t12-/m0/s1
InChIKeyRUIIPCPJTZFJOT-LBPRGKRZSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258110
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
CID 119417993
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
CID 119376277
2-(2-chlorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 55832752
ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate
CID 119050660
2-(2-chlorophenyl)sulfanyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 55525651
(2R)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2,4-dichloroanilino)propan-1-one
CID 99815039
1-(2-azaspiro[4.5]decan-2-yl)-2-chloropropan-1-one
CID 130164939
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
2-(2-chlorophenyl)sulfanylpropanehydrazide
CID 61059907
2-amino-1-(6-azaspiro[3.4]octan-6-yl)-3-methylbutan-1-one
CID 119326633
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120806362

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one (CID 99707450) is (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one is C[C@H](Sc1ccccc1Cl)C(=O)N1CCC2(CCC2)C1.
What is the InChIKey of (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one?
The InChIKey is RUIIPCPJTZFJOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-12(20-14-6-3-2-5-13(14)17)15(19)18-10-9-16(11-18)7-4-8-16/h2-3,5-6,12H,4,7-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one?
(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one has a molecular weight of 309.86 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 99707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).