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

C12H14O2S2 — CID 10658626

IUPACethyl 2-(1,3-dithiolan-2-yl)benzoate
SMILESCCOC(=O)c1ccccc1C1SCCS1
InChIInChI=1S/C12H14O2S2/c1-2-14-11(13)9-5-3-4-6-10(9)12-15-7-8-16-12/h3-6,12H,2,7-8H2,1H3
InChIKeyVQDPANOKFOODKN-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.34
Rot. Bonds3

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

ethyl 2-(1,3-dithiolan-2-yl)benzoate (PubChem CID 10658626) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-yl)benzoate
PubChem CID10658626
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Nameethyl 2-(1,3-dithiolan-2-yl)benzoate
SMILESCCOC(=O)c1ccccc1C1SCCS1
InChIInChI=1S/C12H14O2S2/c1-2-14-11(13)9-5-3-4-6-10(9)12-15-7-8-16-12/h3-6,12H,2,7-8H2,1H3
InChIKeyVQDPANOKFOODKN-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.34
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)benzoate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)benzoate (CID 10658626) is ethyl 2-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-yl)benzoate is CCOC(=O)c1ccccc1C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is VQDPANOKFOODKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-2-14-11(13)9-5-3-4-6-10(9)12-15-7-8-16-12/h3-6,12H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-yl)benzoate?
ethyl 2-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 254.38 g/mol, XLogP of 3.34, 3 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)benzoate is sourced from PubChem (CID 10658626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).