ethyl 2-(1,3-dithiolan-2-yl)butanoate

C9H16O2S2 — CID 12726731

IUPACethyl 2-(1,3-dithiolan-2-yl)butanoate
SMILESCCOC(=O)C(CC)C1SCCS1
InChIInChI=1S/C9H16O2S2/c1-3-7(8(10)11-4-2)9-12-5-6-13-9/h7,9H,3-6H2,1-2H3
InChIKeyRTESQWJJDVFASN-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-(1,3-dithiolan-2-yl)butanoate

ethyl 2-(1,3-dithiolan-2-yl)butanoate (PubChem CID 12726731) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-yl)butanoate
PubChem CID12726731
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nameethyl 2-(1,3-dithiolan-2-yl)butanoate
SMILESCCOC(=O)C(CC)C1SCCS1
InChIInChI=1S/C9H16O2S2/c1-3-7(8(10)11-4-2)9-12-5-6-13-9/h7,9H,3-6H2,1-2H3
InChIKeyRTESQWJJDVFASN-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)butanoate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)butanoate (CID 12726731) is ethyl 2-(1,3-dithiolan-2-yl)butanoate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-yl)butanoate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-yl)butanoate is CCOC(=O)C(CC)C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-yl)butanoate?
The InChIKey is RTESQWJJDVFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-7(8(10)11-4-2)9-12-5-6-13-9/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-yl)butanoate?
ethyl 2-(1,3-dithiolan-2-yl)butanoate has a molecular weight of 220.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-yl)butanoate is sourced from PubChem (CID 12726731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).