cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide

C12H17Cl2NO3S — CID 11875596

IUPACcis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H17Cl2NO3S/c1-12(2)8(5-9(13)14)10(12)11(16)15-7-3-4-19(17,18)6-7/h5,7-8,10H,3-4,6H2,1-2H3,(H,15,16)/t7-,8-,10+/m1/s1
InChIKeyISFABLIRQRFFGX-MRTMQBJTSA-N
MW326.25 g/mol
LogP1.88
Rot. Bonds3

About cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide

cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 11875596) has the molecular formula C12H17Cl2NO3S and a molecular weight of 326.25 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID11875596
Molecular FormulaC12H17Cl2NO3S
Molecular Weight326.25 g/mol
Exact Mass325.03
IUPAC Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H17Cl2NO3S/c1-12(2)8(5-9(13)14)10(12)11(16)15-7-3-4-19(17,18)6-7/h5,7-8,10H,3-4,6H2,1-2H3,(H,15,16)/t7-,8-,10+/m1/s1
InChIKeyISFABLIRQRFFGX-MRTMQBJTSA-N
XLogP1.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 51665650
cis-(1R,3R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 124820290
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
2-N-cycloheptyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138181
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
(1R,6R)-N-[(3R)-1,1-dioxothiolan-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 98205718
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 11875596) is cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is ISFABLIRQRFFGX-MRTMQBJTSA-N. The full InChI is InChI=1S/C12H17Cl2NO3S/c1-12(2)8(5-9(13)14)10(12)11(16)15-7-3-4-19(17,18)6-7/h5,7-8,10H,3-4,6H2,1-2H3,(H,15,16)/t7-,8-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 326.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 11875596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).