methyl 4-(1,3-dithiolan-2-yl)benzoate

C11H12O2S2 — CID 11379474

IUPACmethyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C11H12O2S2/c1-13-10(12)8-2-4-9(5-3-8)11-14-6-7-15-11/h2-5,11H,6-7H2,1H3
InChIKeyZWBREDSBHTZIFM-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.95
Rot. Bonds2

About methyl 4-(1,3-dithiolan-2-yl)benzoate

methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 11379474) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID11379474
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Namemethyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C11H12O2S2/c1-13-10(12)8-2-4-9(5-3-8)11-14-6-7-15-11/h2-5,11H,6-7H2,1H3
InChIKeyZWBREDSBHTZIFM-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 11379474) is methyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for methyl 4-(1,3-dithiolan-2-yl)benzoate is COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of methyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is ZWBREDSBHTZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-13-10(12)8-2-4-9(5-3-8)11-14-6-7-15-11/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 4-(1,3-dithiolan-2-yl)benzoate?
methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 240.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 11379474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).