3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate

C18H25Cl2NO3S — CID 91381415

IUPAC3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1cccc(Cl)c1Cl)C(=O)OCCCSCC=O
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)21(17(23)24-11-5-12-25-13-10-22)9-8-14-6-4-7-15(19)16(14)20/h4,6-7,10H,5,8-9,11-13H2,1-3H3
InChIKeyAQQCMLQWGFPBNN-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.10
Rot. Bonds9

About 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate

3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate (PubChem CID 91381415) has the molecular formula C18H25Cl2NO3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
PubChem CID91381415
Molecular FormulaC18H25Cl2NO3S
Molecular Weight406.38 g/mol
Exact Mass405.09
IUPAC Name3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1cccc(Cl)c1Cl)C(=O)OCCCSCC=O
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)21(17(23)24-11-5-12-25-13-10-22)9-8-14-6-4-7-15(19)16(14)20/h4,6-7,10H,5,8-9,11-13H2,1-3H3
InChIKeyAQQCMLQWGFPBNN-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
The IUPAC name of 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate (CID 91381415) is 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate.
What is the SMILES notation for 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
The canonical SMILES for 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate is CC(C)(C)N(CCc1cccc(Cl)c1Cl)C(=O)OCCCSCC=O.
What is the InChIKey of 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
The InChIKey is AQQCMLQWGFPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO3S/c1-18(2,3)21(17(23)24-11-5-12-25-13-10-22)9-8-14-6-4-7-15(19)16(14)20/h4,6-7,10H,5,8-9,11-13H2,1-3H3.
What are the key properties of 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate has a molecular weight of 406.38 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate is sourced from PubChem (CID 91381415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).