cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H21Cl2NO4S — CID 27340006

IUPACcis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21Cl2NO4S/c1-19(2)15(9-16(20)21)17(19)18(23)26-14-5-3-12(4-6-14)10-22-13-7-8-27(24,25)11-13/h3-6,9-10,13,15,17H,7-8,11H2,1-2H3/b22-10+/t13-,15+,17-/m1/s1
InChIKeyQMIVXKYJEOARBF-FKRAUWCASA-N
MW430.35 g/mol
LogP3.79
Rot. Bonds5

About cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 27340006) has the molecular formula C19H21Cl2NO4S and a molecular weight of 430.35 g/mol. Its IUPAC name is cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID27340006
Molecular FormulaC19H21Cl2NO4S
Molecular Weight430.35 g/mol
Exact Mass429.06
IUPAC Namecis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21Cl2NO4S/c1-19(2)15(9-16(20)21)17(19)18(23)26-14-5-3-12(4-6-14)10-22-13-7-8-27(24,25)11-13/h3-6,9-10,13,15,17H,7-8,11H2,1-2H3/b22-10+/t13-,15+,17-/m1/s1
InChIKeyQMIVXKYJEOARBF-FKRAUWCASA-N
XLogP3.79
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrosophenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 171316146
[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 34257854
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 11875596
N-[(4-chlorophenyl)methyl]-3-(2,2-dichloroethenyl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 3470824
cis-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88637023
trans-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 98114590
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 41064820
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 124711524
N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
CID 27309079
2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
CID 135787711
(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14130295
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133

Frequently Asked Questions

What is the IUPAC name of cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 27340006) is cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QMIVXKYJEOARBF-FKRAUWCASA-N. The full InChI is InChI=1S/C19H21Cl2NO4S/c1-19(2)15(9-16(20)21)17(19)18(23)26-14-5-3-12(4-6-14)10-22-13-7-8-27(24,25)11-13/h3-6,9-10,13,15,17H,7-8,11H2,1-2H3/b22-10+/t13-,15+,17-/m1/s1.
What are the key properties of cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 430.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 27340006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).