(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C13H15Cl2NO3S — CID 95282350

IUPAC(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-8(12-10(14)3-2-4-11(12)15)13(17)16-9-5-6-20(18,19)7-9/h2-4,8-9H,5-7H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyXOSKDKSCZBXRMT-IUCAKERBSA-N
MW336.24 g/mol
LogP2.40
Rot. Bonds3

About (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 95282350) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID95282350
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-8(12-10(14)3-2-4-11(12)15)13(17)16-9-5-6-20(18,19)7-9/h2-4,8-9H,5-7H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyXOSKDKSCZBXRMT-IUCAKERBSA-N
XLogP2.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
CID 9306217
2-chloro-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 43245495
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9442631
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 95282350) is (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is XOSKDKSCZBXRMT-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-8(12-10(14)3-2-4-11(12)15)13(17)16-9-5-6-20(18,19)7-9/h2-4,8-9H,5-7H2,1H3,(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 336.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 95282350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).