(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide

C16H23NO4S2 — CID 26633008

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
SMILESCc1cccc(OCCS[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H23NO4S2/c1-12-4-3-5-15(10-12)21-7-8-22-13(2)16(18)17-14-6-9-23(19,20)11-14/h3-5,10,13-14H,6-9,11H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
InChIKeyQVOKEQSLEPUDCU-KGLIPLIRSA-N
MW357.50 g/mol
LogP1.80
Rot. Bonds7

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide (PubChem CID 26633008) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
PubChem CID26633008
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
SMILESCc1cccc(OCCS[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H23NO4S2/c1-12-4-3-5-15(10-12)21-7-8-22-13(2)16(18)17-14-6-9-23(19,20)11-14/h3-5,10,13-14H,6-9,11H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
InChIKeyQVOKEQSLEPUDCU-KGLIPLIRSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 60541898
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
2-[2-(3-chlorophenoxy)ethylsulfanyl]-N-cyclopentylpropanamide
CID 60542050
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-fluorophenoxy)ethylsulfanyl]acetamide
CID 95333812
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111141926
N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide
CID 60542182
N-cyclopropyl-2-[2-(4-propoxyphenoxy)ethylsulfanyl]propanamide
CID 60542148

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide (CID 26633008) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide is Cc1cccc(OCCS[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide?
The InChIKey is QVOKEQSLEPUDCU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-12-4-3-5-15(10-12)21-7-8-22-13(2)16(18)17-14-6-9-23(19,20)11-14/h3-5,10,13-14H,6-9,11H2,1-2H3,(H,17,18)/t13-,14+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide has a molecular weight of 357.50 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide is sourced from PubChem (CID 26633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).