[2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

C18H24O5S — CID 171949427

IUPAC[2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOC(OC)c1ccccc1C(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C18H24O5S/c1-22-18(23-2)16-9-4-3-8-15(16)17(19)12-10-13-6-5-7-14(11-12)24(13,20)21/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3
InChIKeySEKDCZKRBQZEQE-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.91
Rot. Bonds5

About [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

[2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171949427) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171949427
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOC(OC)c1ccccc1C(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C18H24O5S/c1-22-18(23-2)16-9-4-3-8-15(16)17(19)12-10-13-6-5-7-14(11-12)24(13,20)21/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3
InChIKeySEKDCZKRBQZEQE-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.91
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]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171949427) is [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is COC(OC)c1ccccc1C(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is SEKDCZKRBQZEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-22-18(23-2)16-9-4-3-8-15(16)17(19)12-10-13-6-5-7-14(11-12)24(13,20)21/h3-4,8-9,12-14,18H,5-7,10-11H2,1-2H3.
What are the key properties of [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 352.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethoxymethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171949427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).