2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C16H20N2O3S2 — CID 94725143

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSCc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S2/c1-2-18(15-7-8-23(20,21)12-15)16(19)11-22-10-14-5-3-13(9-17)4-6-14/h3-6,15H,2,7-8,10-12H2,1H3/t15-/m1/s1
InChIKeyFBOCMXJLSMXARJ-OAHLLOKOSA-N
MW352.48 g/mol
LogP1.83
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 94725143) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID94725143
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSCc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S2/c1-2-18(15-7-8-23(20,21)12-15)16(19)11-22-10-14-5-3-13(9-17)4-6-14/h3-6,15H,2,7-8,10-12H2,1H3/t15-/m1/s1
InChIKeyFBOCMXJLSMXARJ-OAHLLOKOSA-N
XLogP1.83
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 8964903
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55352317
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392466
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-cyclopropylamino]acetic acid
CID 119195224
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373002

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 94725143) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSCc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is FBOCMXJLSMXARJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-2-18(15-7-8-23(20,21)12-15)16(19)11-22-10-14-5-3-13(9-17)4-6-14/h3-6,15H,2,7-8,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 352.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 94725143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).