[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

C14H15Cl2NO5S2 — CID 8668258

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@H]1CCS(=O)(=O)C1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2NO5S2/c15-10-2-1-3-11(16)14(10)17-12(18)6-22-13(19)7-23-9-4-5-24(20,21)8-9/h1-3,9H,4-8H2,(H,17,18)/t9-/m0/s1
InChIKeyMDHNKVPDDCDAKZ-VIFPVBQESA-N
MW412.32 g/mol
LogP2.40
Rot. Bonds6

About [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668258) has the molecular formula C14H15Cl2NO5S2 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668258
Molecular FormulaC14H15Cl2NO5S2
Molecular Weight412.32 g/mol
Exact Mass410.98
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@H]1CCS(=O)(=O)C1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2NO5S2/c15-10-2-1-3-11(16)14(10)17-12(18)6-22-13(19)7-23-9-4-5-24(20,21)8-9/h1-3,9H,4-8H2,(H,17,18)/t9-/m0/s1
InChIKeyMDHNKVPDDCDAKZ-VIFPVBQESA-N
XLogP2.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668193
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668337
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668432
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725681
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668258) is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is O=C(COC(=O)CS[C@H]1CCS(=O)(=O)C1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is MDHNKVPDDCDAKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15Cl2NO5S2/c15-10-2-1-3-11(16)14(10)17-12(18)6-22-13(19)7-23-9-4-5-24(20,21)8-9/h1-3,9H,4-8H2,(H,17,18)/t9-/m0/s1.
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 412.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).