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

C18H26ClNO3S — CID 91565534

IUPAC2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)N(CCCSCC=O)C(=O)OCCc1cccc(Cl)c1
InChIInChI=1S/C18H26ClNO3S/c1-18(2,3)20(9-5-12-24-13-10-21)17(22)23-11-8-15-6-4-7-16(19)14-15/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3
InChIKeyIJYYIOXLGQPDKT-UHFFFAOYSA-N
MW371.93 g/mol
LogP4.44
Rot. Bonds9

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

2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate (PubChem CID 91565534) has the molecular formula C18H26ClNO3S and a molecular weight of 371.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate.

Molecular Properties

Compound Name2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
PubChem CID91565534
Molecular FormulaC18H26ClNO3S
Molecular Weight371.93 g/mol
Exact Mass371.13
IUPAC Name2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)N(CCCSCC=O)C(=O)OCCc1cccc(Cl)c1
InChIInChI=1S/C18H26ClNO3S/c1-18(2,3)20(9-5-12-24-13-10-21)17(22)23-11-8-15-6-4-7-16(19)14-15/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3
InChIKeyIJYYIOXLGQPDKT-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 54.44
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 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
The IUPAC name of 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate (CID 91565534) is 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate.
What is the SMILES notation for 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
The canonical SMILES for 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate is CC(C)(C)N(CCCSCC=O)C(=O)OCCc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
The InChIKey is IJYYIOXLGQPDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3S/c1-18(2,3)20(9-5-12-24-13-10-21)17(22)23-11-8-15-6-4-7-16(19)14-15/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate has a molecular weight of 371.93 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate is sourced from PubChem (CID 91565534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).