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

C7H12O2S2 — CID 576647

IUPACethyl 2-methyl-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(C)SCCS1
InChIInChI=1S/C7H12O2S2/c1-3-9-6(8)7(2)10-4-5-11-7/h3-5H2,1-2H3
InChIKeyWRTPGTZTMXTVQC-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.75
Rot. Bonds2

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

ethyl 2-methyl-1,3-dithiolane-2-carboxylate (PubChem CID 576647) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is ethyl 2-methyl-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,3-dithiolane-2-carboxylate
PubChem CID576647
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Nameethyl 2-methyl-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(C)SCCS1
InChIInChI=1S/C7H12O2S2/c1-3-9-6(8)7(2)10-4-5-11-7/h3-5H2,1-2H3
InChIKeyWRTPGTZTMXTVQC-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.75
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-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-1,3-dithiolane-2-carboxylate (CID 576647) is ethyl 2-methyl-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,3-dithiolane-2-carboxylate is CCOC(=O)C1(C)SCCS1.
What is the InChIKey of ethyl 2-methyl-1,3-dithiolane-2-carboxylate?
The InChIKey is WRTPGTZTMXTVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-3-9-6(8)7(2)10-4-5-11-7/h3-5H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,3-dithiolane-2-carboxylate?
ethyl 2-methyl-1,3-dithiolane-2-carboxylate has a molecular weight of 192.30 g/mol, XLogP of 1.75, 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-dithiolane-2-carboxylate is sourced from PubChem (CID 576647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).