N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide

C12H12Cl3NO3S2 — CID 8621441

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1c(Cl)cccc1Cl)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C12H12Cl3NO3S2/c13-7-2-1-3-8(14)12(7)20-4-11(17)16-10-6-21(18,19)5-9(10)15/h1-3,9-10H,4-6H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyYDNYGNYIQGFZNG-VHSXEESVSA-N
MW388.73 g/mol
LogP2.61
Rot. Bonds4

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide (PubChem CID 8621441) has the molecular formula C12H12Cl3NO3S2 and a molecular weight of 388.73 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
PubChem CID8621441
Molecular FormulaC12H12Cl3NO3S2
Molecular Weight388.73 g/mol
Exact Mass386.93
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1c(Cl)cccc1Cl)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C12H12Cl3NO3S2/c13-7-2-1-3-8(14)12(7)20-4-11(17)16-10-6-21(18,19)5-9(10)15/h1-3,9-10H,4-6H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyYDNYGNYIQGFZNG-VHSXEESVSA-N
XLogP2.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 78909890
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377752
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530020
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 63315384
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893127
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide (CID 8621441) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide is O=C(CSc1c(Cl)cccc1Cl)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide?
The InChIKey is YDNYGNYIQGFZNG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12Cl3NO3S2/c13-7-2-1-3-8(14)12(7)20-4-11(17)16-10-6-21(18,19)5-9(10)15/h1-3,9-10H,4-6H2,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide has a molecular weight of 388.73 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide is sourced from PubChem (CID 8621441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).