5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

C18H25NO3S — CID 19992120

IUPAC5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESCc1ccccc1CC1CCCCC12CC(=O)NCCS2(=O)=O
InChIInChI=1S/C18H25NO3S/c1-14-6-2-3-7-15(14)12-16-8-4-5-9-18(16)13-17(20)19-10-11-23(18,21)22/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,19,20)
InChIKeyPXLBVESMCLCIMW-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.40
Rot. Bonds2

About 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (PubChem CID 19992120) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
PubChem CID19992120
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESCc1ccccc1CC1CCCCC12CC(=O)NCCS2(=O)=O
InChIInChI=1S/C18H25NO3S/c1-14-6-2-3-7-15(14)12-16-8-4-5-9-18(16)13-17(20)19-10-11-23(18,21)22/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,19,20)
InChIKeyPXLBVESMCLCIMW-UHFFFAOYSA-N
XLogP2.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The IUPAC name of 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (CID 19992120) is 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is Cc1ccccc1CC1CCCCC12CC(=O)NCCS2(=O)=O.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The InChIKey is PXLBVESMCLCIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-14-6-2-3-7-15(14)12-16-8-4-5-9-18(16)13-17(20)19-10-11-23(18,21)22/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,19,20).
What are the key properties of 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one has a molecular weight of 335.47 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-7,7-dioxo-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is sourced from PubChem (CID 19992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).