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

C18H15NO2S2 — CID 7744250

IUPAC(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(C3SCCS3)cc2)c1
InChIInChI=1S/C18H15NO2S2/c19-11-13-2-1-3-14(10-13)12-21-17(20)15-4-6-16(7-5-15)18-22-8-9-23-18/h1-7,10,18H,8-9,12H2
InChIKeyUSJXXJGUWDQPQK-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.39
Rot. Bonds4

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

(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744250) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744250
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(C3SCCS3)cc2)c1
InChIInChI=1S/C18H15NO2S2/c19-11-13-2-1-3-14(10-13)12-21-17(20)15-4-6-16(7-5-15)18-22-8-9-23-18/h1-7,10,18H,8-9,12H2
InChIKeyUSJXXJGUWDQPQK-UHFFFAOYSA-N
XLogP4.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 62682433
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
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CID 7764333
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(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
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(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314737
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
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(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 7744250) is (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate is N#Cc1cccc(COC(=O)c2ccc(C3SCCS3)cc2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is USJXXJGUWDQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c19-11-13-2-1-3-14(10-13)12-21-17(20)15-4-6-16(7-5-15)18-22-8-9-23-18/h1-7,10,18H,8-9,12H2.
What are the key properties of (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 341.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).