(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate

C20H19NO3S2 — CID 9110820

IUPAC(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
SMILESN#Cc1ccccc1COC(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H19NO3S2/c21-12-16-4-1-2-5-17(16)13-24-19(22)14-23-18-8-6-15(7-9-18)20-25-10-3-11-26-20/h1-2,4-9,20H,3,10-11,13-14H2
InChIKeyQWHKMHZYTMCXLF-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.55
Rot. Bonds6

About (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate

(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate (PubChem CID 9110820) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
PubChem CID9110820
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
SMILESN#Cc1ccccc1COC(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H19NO3S2/c21-12-16-4-1-2-5-17(16)13-24-19(22)14-23-18-8-6-15(7-9-18)20-25-10-3-11-26-20/h1-2,4-9,20H,3,10-11,13-14H2
InChIKeyQWHKMHZYTMCXLF-UHFFFAOYSA-N
XLogP4.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyanophenyl)methyl 2-(2-aminophenoxy)acetate
CID 61321397
[4-(1,3-dithiolan-2-yl)phenyl] 2-(4-benzoylphenoxy)acetate
CID 18228432
(2-cyanophenyl)methyl 2-(2-propan-2-ylphenoxy)acetate
CID 18283031
[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
CID 55385627
N-(1-cyanocyclopentyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 86913662
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
(2-cyanophenyl)methyl carbamate
CID 66644204
2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
CID 19989566
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 51218811
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
1-(4-aminopiperidin-1-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]ethanone
CID 119373508
4-[(2-cyanophenyl)methoxy]-N-cyclopentylbenzamide
CID 39717917

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The IUPAC name of (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate (CID 9110820) is (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The canonical SMILES for (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate is N#Cc1ccccc1COC(=O)COc1ccc(C2SCCCS2)cc1.
What is the InChIKey of (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The InChIKey is QWHKMHZYTMCXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c21-12-16-4-1-2-5-17(16)13-24-19(22)14-23-18-8-6-15(7-9-18)20-25-10-3-11-26-20/h1-2,4-9,20H,3,10-11,13-14H2.
What are the key properties of (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
(2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate has a molecular weight of 385.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-[4-(1,3-dithian-2-yl)phenoxy]acetate is sourced from PubChem (CID 9110820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).