2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone

C15H18ClNO4S — CID 167978667

IUPAC2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1[C@@H]2CC[C@@H](C2)CS1(=O)=O
InChIInChI=1S/C15H18ClNO4S/c1-10-6-12(16)3-5-14(10)21-8-15(18)17-13-4-2-11(7-13)9-22(17,19)20/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyNPGADTJOMOOYKW-WCQYABFASA-N
MW343.83 g/mol
LogP2.37
Rot. Bonds3

About 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 167978667) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID167978667
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1[C@@H]2CC[C@@H](C2)CS1(=O)=O
InChIInChI=1S/C15H18ClNO4S/c1-10-6-12(16)3-5-14(10)21-8-15(18)17-13-4-2-11(7-13)9-22(17,19)20/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyNPGADTJOMOOYKW-WCQYABFASA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone (CID 167978667) is 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1[C@@H]2CC[C@@H](C2)CS1(=O)=O.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is NPGADTJOMOOYKW-WCQYABFASA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-10-6-12(16)3-5-14(10)21-8-15(18)17-13-4-2-11(7-13)9-22(17,19)20/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 343.83 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 167978667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).