(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one

C19H24ClNO3S — CID 141179145

IUPAC(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one
SMILESC[C@H](C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClNO3S/c1-12(13-4-6-15(20)7-5-13)17(22)21-16-10-14-8-9-19(16,18(14,2)3)11-25(21,23)24/h4-7,12,14,16H,8-11H2,1-3H3/t12-,14?,16?,19?/m0/s1
InChIKeyMXDATYRRTDMYEF-WWIUVMOCSA-N
MW381.93 g/mol
LogP3.81
Rot. Bonds2

About (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one

(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one (PubChem CID 141179145) has the molecular formula C19H24ClNO3S and a molecular weight of 381.93 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one
PubChem CID141179145
Molecular FormulaC19H24ClNO3S
Molecular Weight381.93 g/mol
Exact Mass381.12
IUPAC Name(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one
SMILESC[C@H](C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClNO3S/c1-12(13-4-6-15(20)7-5-13)17(22)21-16-10-14-8-9-19(16,18(14,2)3)11-25(21,23)24/h4-7,12,14,16H,8-11H2,1-3H3/t12-,14?,16?,19?/m0/s1
InChIKeyMXDATYRRTDMYEF-WWIUVMOCSA-N
XLogP3.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one (CID 141179145) is (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one is C[C@H](C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one?
The InChIKey is MXDATYRRTDMYEF-WWIUVMOCSA-N. The full InChI is InChI=1S/C19H24ClNO3S/c1-12(13-4-6-15(20)7-5-13)17(22)21-16-10-14-8-9-19(16,18(14,2)3)11-25(21,23)24/h4-7,12,14,16H,8-11H2,1-3H3/t12-,14?,16?,19?/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one has a molecular weight of 381.93 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one is sourced from PubChem (CID 141179145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).