N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide

C14H18ClNO4S2 — CID 51923904

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4S2/c15-11-1-3-12(4-2-11)20-7-6-16-14(17)9-21-13-5-8-22(18,19)10-13/h1-4,13H,5-10H2,(H,16,17)/t13-/m0/s1
InChIKeyQRRKVFMGYUPDBG-ZDUSSCGKSA-N
MW363.89 g/mol
LogP1.76
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide

N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide (PubChem CID 51923904) has the molecular formula C14H18ClNO4S2 and a molecular weight of 363.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
PubChem CID51923904
Molecular FormulaC14H18ClNO4S2
Molecular Weight363.89 g/mol
Exact Mass363.04
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4S2/c15-11-1-3-12(4-2-11)20-7-6-16-14(17)9-21-13-5-8-22(18,19)10-13/h1-4,13H,5-10H2,(H,16,17)/t13-/m0/s1
InChIKeyQRRKVFMGYUPDBG-ZDUSSCGKSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 51.76
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-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 78814527
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 9324387
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115649699
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52835383
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-nitrophenoxy)ethyl]acetamide
CID 95234166
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8631504

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide (CID 51923904) is N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide is O=C(CS[C@H]1CCS(=O)(=O)C1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The InChIKey is QRRKVFMGYUPDBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClNO4S2/c15-11-1-3-12(4-2-11)20-7-6-16-14(17)9-21-13-5-8-22(18,19)10-13/h1-4,13H,5-10H2,(H,16,17)/t13-/m0/s1.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide has a molecular weight of 363.89 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide is sourced from PubChem (CID 51923904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).