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

C18H25Cl2NO3S — CID 86633800

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

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

tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate (PubChem CID 86633800) has the molecular formula C18H25Cl2NO3S and a molecular weight of 406.38 g/mol. Its IUPAC name is tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate
PubChem CID86633800
Molecular FormulaC18H25Cl2NO3S
Molecular Weight406.38 g/mol
Exact Mass405.09
IUPAC Nametert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCSCCC=O)CCc1cccc(Cl)c1Cl
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)24-17(23)21(10-13-25-12-5-11-22)9-8-14-6-4-7-15(19)16(14)20/h4,6-7,11H,5,8-10,12-13H2,1-3H3
InChIKeyUELBGNUKXFCYNC-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 tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate (CID 86633800) is tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCSCCC=O)CCc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate?
The InChIKey is UELBGNUKXFCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO3S/c1-18(2,3)24-17(23)21(10-13-25-12-5-11-22)9-8-14-6-4-7-15(19)16(14)20/h4,6-7,11H,5,8-10,12-13H2,1-3H3.
What are the key properties of tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate?
tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)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 tert-butyl N-[2-(2,3-dichlorophenyl)ethyl]-N-[2-(3-oxopropylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 86633800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).