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

C18H25Cl2NO3S — CID 91555757

IUPAC2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)N(CCCSCC=O)C(=O)OCCc1cccc(Cl)c1Cl
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)21(9-5-12-25-13-10-22)17(23)24-11-8-14-6-4-7-15(19)16(14)20/h4,6-7,10H,5,8-9,11-13H2,1-3H3
InChIKeyVPPHRFSFSGKTFK-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.10
Rot. Bonds9

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

2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate (PubChem CID 91555757) has the molecular formula C18H25Cl2NO3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
PubChem CID91555757
Molecular FormulaC18H25Cl2NO3S
Molecular Weight406.38 g/mol
Exact Mass405.09
IUPAC Name2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)N(CCCSCC=O)C(=O)OCCc1cccc(Cl)c1Cl
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)21(9-5-12-25-13-10-22)17(23)24-11-8-14-6-4-7-15(19)16(14)20/h4,6-7,10H,5,8-9,11-13H2,1-3H3
InChIKeyVPPHRFSFSGKTFK-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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Related Compounds

Tert-butyl [2-(2,3-dichlorophenyl)ethyl]{2-[(3-oxopropyl)thio]ethyl}carbamate
CID 86633800
Tert-butyl [2-(2,3-dichlorophenyl)ethyl]{3-[(2-oxoethyl)thio]propyl}carbamate
CID 86633802
2-(2,3-Dichlorophenyl)ethyl-[3-(2-oxoethylsulfanyl)propyl]carbamic acid
CID 87682567
2-(2,3-Dichlorophenyl)ethyl-[2-(3-oxopropylsulfanyl)ethyl]carbamic acid
CID 87685862
3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2-chlorophenyl)ethyl]carbamate
CID 90797179
2-(2-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 90824469
[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate
CID 90932287
2-(2-chlorophenyl)ethyl N-tert-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]carbamate
CID 91087101
3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
CID 91196851
2-(2-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
CID 91330317
3-(2-oxoethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
CID 91381415
2-(3-chlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate
CID 91565534

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
The IUPAC name of 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate (CID 91555757) is 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate.
What is the SMILES notation for 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
The canonical SMILES for 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate is CC(C)(C)N(CCCSCC=O)C(=O)OCCc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
The InChIKey is VPPHRFSFSGKTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO3S/c1-18(2,3)21(9-5-12-25-13-10-22)17(23)24-11-8-14-6-4-7-15(19)16(14)20/h4,6-7,10H,5,8-9,11-13H2,1-3H3.
What are the key properties of 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate?
2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]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 2-(2,3-dichlorophenyl)ethyl N-tert-butyl-N-[3-(2-oxoethylsulfanyl)propyl]carbamate is sourced from PubChem (CID 91555757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).