ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate

C11H20O2S2 — CID 134979595

IUPACethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
SMILESCCOC(=O)CCCCC1(C)SCCS1
InChIInChI=1S/C11H20O2S2/c1-3-13-10(12)6-4-5-7-11(2)14-8-9-15-11/h3-9H2,1-2H3
InChIKeyDYWUAGOIXYERIW-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.31
Rot. Bonds6

About ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate

ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate (PubChem CID 134979595) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
PubChem CID134979595
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Nameethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
SMILESCCOC(=O)CCCCC1(C)SCCS1
InChIInChI=1S/C11H20O2S2/c1-3-13-10(12)6-4-5-7-11(2)14-8-9-15-11/h3-9H2,1-2H3
InChIKeyDYWUAGOIXYERIW-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate?
The IUPAC name of ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate (CID 134979595) is ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate.
What is the SMILES notation for ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate?
The canonical SMILES for ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate is CCOC(=O)CCCCC1(C)SCCS1.
What is the InChIKey of ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate?
The InChIKey is DYWUAGOIXYERIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-3-13-10(12)6-4-5-7-11(2)14-8-9-15-11/h3-9H2,1-2H3.
What are the key properties of ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate?
ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate has a molecular weight of 248.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate is sourced from PubChem (CID 134979595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).