S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate

C16H28O5S — CID 58602328

IUPACS-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate
SMILESCOC1C2COCCCCCC(C(CSC(C)=O)O2)C1OC
InChIInChI=1S/C16H28O5S/c1-11(17)22-10-14-12-7-5-4-6-8-20-9-13(21-14)16(19-3)15(12)18-2/h12-16H,4-10H2,1-3H3
InChIKeyWWOIQCICHWOIEV-UHFFFAOYSA-N
MW332.46 g/mol
LogP2.27
Rot. Bonds4

About S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate

S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate (PubChem CID 58602328) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate
PubChem CID58602328
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC NameS-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate
SMILESCOC1C2COCCCCCC(C(CSC(C)=O)O2)C1OC
InChIInChI=1S/C16H28O5S/c1-11(17)22-10-14-12-7-5-4-6-8-20-9-13(21-14)16(19-3)15(12)18-2/h12-16H,4-10H2,1-3H3
InChIKeyWWOIQCICHWOIEV-UHFFFAOYSA-N
XLogP2.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate?
The IUPAC name of S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate (CID 58602328) is S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate?
The canonical SMILES for S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate is COC1C2COCCCCCC(C(CSC(C)=O)O2)C1OC.
What is the InChIKey of S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate?
The InChIKey is WWOIQCICHWOIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5S/c1-11(17)22-10-14-12-7-5-4-6-8-20-9-13(21-14)16(19-3)15(12)18-2/h12-16H,4-10H2,1-3H3.
What are the key properties of S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate?
S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate has a molecular weight of 332.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(12,13-dimethoxy-3,11-dioxabicyclo[7.2.2]tridecan-10-yl)methyl] ethanethioate is sourced from PubChem (CID 58602328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).