2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate

C15H19Cl2NO4S — CID 162663724

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate
SMILESCC(C)(C)OC(=O)NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO4S/c1-15(2,3)22-13(19)18-6-7-21-14(20)23-9-10-4-5-11(16)8-12(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyCIIOKAZKMVEDGD-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.89
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate (PubChem CID 162663724) has the molecular formula C15H19Cl2NO4S and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate
PubChem CID162663724
Molecular FormulaC15H19Cl2NO4S
Molecular Weight380.29 g/mol
Exact Mass379.04
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate
SMILESCC(C)(C)OC(=O)NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO4S/c1-15(2,3)22-13(19)18-6-7-21-14(20)23-9-10-4-5-11(16)8-12(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyCIIOKAZKMVEDGD-UHFFFAOYSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate (CID 162663724) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate is CC(C)(C)OC(=O)NCCOC(=O)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate?
The InChIKey is CIIOKAZKMVEDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO4S/c1-15(2,3)22-13(19)18-6-7-21-14(20)23-9-10-4-5-11(16)8-12(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate has a molecular weight of 380.29 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate is sourced from PubChem (CID 162663724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).