2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

C21H27Cl5N2O3S — CID 87379965

IUPAC2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.CC1COc2ccccc2N1C(=O)C(Cl)Cl
InChIInChI=1S/C11H11Cl2NO2.C10H16Cl3NOS/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h2-5,7,10H,6H2,1H3;6-7H,5H2,1-4H3
InChIKeyLMMVYFMMQFKVEO-UHFFFAOYSA-N
MW564.79 g/mol
LogP7.45
Rot. Bonds5

About 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate (PubChem CID 87379965) has the molecular formula C21H27Cl5N2O3S and a molecular weight of 564.79 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound Name2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
PubChem CID87379965
Molecular FormulaC21H27Cl5N2O3S
Molecular Weight564.79 g/mol
Exact Mass562.02
IUPAC Name2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.CC1COc2ccccc2N1C(=O)C(Cl)Cl
InChIInChI=1S/C11H11Cl2NO2.C10H16Cl3NOS/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h2-5,7,10H,6H2,1H3;6-7H,5H2,1-4H3
InChIKeyLMMVYFMMQFKVEO-UHFFFAOYSA-N
XLogP7.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate (CID 87379965) is 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.CC1COc2ccccc2N1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The InChIKey is LMMVYFMMQFKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2.C10H16Cl3NOS/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h2-5,7,10H,6H2,1H3;6-7H,5H2,1-4H3.
What are the key properties of 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate has a molecular weight of 564.79 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 87379965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).