ethyl 2-methyl-1,3-dithiane-2-carboxylate

C8H14O2S2 — CID 13497642

IUPACethyl 2-methyl-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-3-10-7(9)8(2)11-5-4-6-12-8/h3-6H2,1-2H3
InChIKeyRBSJPXHRNXIHKB-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.14
Rot. Bonds2

About ethyl 2-methyl-1,3-dithiane-2-carboxylate

ethyl 2-methyl-1,3-dithiane-2-carboxylate (PubChem CID 13497642) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethyl 2-methyl-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,3-dithiane-2-carboxylate
PubChem CID13497642
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Nameethyl 2-methyl-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-3-10-7(9)8(2)11-5-4-6-12-8/h3-6H2,1-2H3
InChIKeyRBSJPXHRNXIHKB-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-1,3-dithiane-2-carboxylate (CID 13497642) is ethyl 2-methyl-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C)SCCCS1.
What is the InChIKey of ethyl 2-methyl-1,3-dithiane-2-carboxylate?
The InChIKey is RBSJPXHRNXIHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-3-10-7(9)8(2)11-5-4-6-12-8/h3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,3-dithiane-2-carboxylate?
ethyl 2-methyl-1,3-dithiane-2-carboxylate has a molecular weight of 206.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 13497642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).