ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate

C10H18O3S2 — CID 86183573

IUPACethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCOC)SCCCS1
InChIInChI=1S/C10H18O3S2/c1-3-13-9(11)10(5-6-12-2)14-7-4-8-15-10/h3-8H2,1-2H3
InChIKeyFISFYHDIOHDHCF-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate

ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate (PubChem CID 86183573) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate
PubChem CID86183573
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Nameethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CCOC)SCCCS1
InChIInChI=1S/C10H18O3S2/c1-3-13-9(11)10(5-6-12-2)14-7-4-8-15-10/h3-8H2,1-2H3
InChIKeyFISFYHDIOHDHCF-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate (CID 86183573) is ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate is CCOC(=O)C1(CCOC)SCCCS1.
What is the InChIKey of ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate?
The InChIKey is FISFYHDIOHDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-13-9(11)10(5-6-12-2)14-7-4-8-15-10/h3-8H2,1-2H3.
What are the key properties of ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate?
ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 86183573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).