S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate

C12H22O3S — CID 155155991

IUPACS-ethyl 2-(6-butyldioxan-3-yl)ethanethioate
SMILESCCCCC1CCC(CC(=O)SCC)OO1
InChIInChI=1S/C12H22O3S/c1-3-5-6-10-7-8-11(15-14-10)9-12(13)16-4-2/h10-11H,3-9H2,1-2H3
InChIKeyBMWHCDNJTVPPIX-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.33
Rot. Bonds6

About S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate

S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate (PubChem CID 155155991) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-(6-butyldioxan-3-yl)ethanethioate
PubChem CID155155991
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC NameS-ethyl 2-(6-butyldioxan-3-yl)ethanethioate
SMILESCCCCC1CCC(CC(=O)SCC)OO1
InChIInChI=1S/C12H22O3S/c1-3-5-6-10-7-8-11(15-14-10)9-12(13)16-4-2/h10-11H,3-9H2,1-2H3
InChIKeyBMWHCDNJTVPPIX-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate?
The IUPAC name of S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate (CID 155155991) is S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate.
What is the SMILES notation for S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate?
The canonical SMILES for S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate is CCCCC1CCC(CC(=O)SCC)OO1.
What is the InChIKey of S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate?
The InChIKey is BMWHCDNJTVPPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-5-6-10-7-8-11(15-14-10)9-12(13)16-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate?
S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate has a molecular weight of 246.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(6-butyldioxan-3-yl)ethanethioate is sourced from PubChem (CID 155155991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).