[2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

C17H22O5S — CID 171949418

IUPAC[2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCOC(OC)c1ccccc1C(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C17H22O5S/c1-21-17(22-2)15-6-4-3-5-14(15)16(18)11-9-12-7-8-13(10-11)23(12,19)20/h3-6,11-13,17H,7-10H2,1-2H3
InChIKeyRFQKIOTVHCAMMT-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.52
Rot. Bonds5

About [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

[2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171949418) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171949418
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCOC(OC)c1ccccc1C(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C17H22O5S/c1-21-17(22-2)15-6-4-3-5-14(15)16(18)11-9-12-7-8-13(10-11)23(12,19)20/h3-6,11-13,17H,7-10H2,1-2H3
InChIKeyRFQKIOTVHCAMMT-UHFFFAOYSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171949418) is [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is COC(OC)c1ccccc1C(=O)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is RFQKIOTVHCAMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-21-17(22-2)15-6-4-3-5-14(15)16(18)11-9-12-7-8-13(10-11)23(12,19)20/h3-6,11-13,17H,7-10H2,1-2H3.
What are the key properties of [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
[2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 338.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethoxymethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171949418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).