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

C18H27Cl2NO3S — CID 91196851

IUPAC3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1cccc(Cl)c1Cl)C(=O)OCCCSCCO
InChIInChI=1S/C18H27Cl2NO3S/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/h4,6-7,22H,5,8-13H2,1-3H3
InChIKeyRBYWTYBOPBMJLT-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.89
Rot. Bonds9

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

3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate (PubChem CID 91196851) has the molecular formula C18H27Cl2NO3S and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
PubChem CID91196851
Molecular FormulaC18H27Cl2NO3S
Molecular Weight408.39 g/mol
Exact Mass407.11
IUPAC Name3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1cccc(Cl)c1Cl)C(=O)OCCCSCCO
InChIInChI=1S/C18H27Cl2NO3S/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/h4,6-7,22H,5,8-13H2,1-3H3
InChIKeyRBYWTYBOPBMJLT-UHFFFAOYSA-N
XLogP4.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate (CID 91196851) is 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate is CC(C)(C)N(CCc1cccc(Cl)c1Cl)C(=O)OCCCSCCO.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
The InChIKey is RBYWTYBOPBMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2NO3S/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/h4,6-7,22H,5,8-13H2,1-3H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate?
3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate has a molecular weight of 408.39 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)propyl N-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]carbamate is sourced from PubChem (CID 91196851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).