tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate

C22H28FNO3S — CID 171804921

IUPACtert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)CCOc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C22H28FNO3S/c1-22(2,3)27-21(25)24(13-12-23)14-15-26-19-10-7-11-20(16-19)28-17-18-8-5-4-6-9-18/h4-11,16H,12-15,17H2,1-3H3
InChIKeyMKPFHRDVNUPNKE-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.56
Rot. Bonds9

About tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate (PubChem CID 171804921) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate
PubChem CID171804921
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Nametert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)CCOc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C22H28FNO3S/c1-22(2,3)27-21(25)24(13-12-23)14-15-26-19-10-7-11-20(16-19)28-17-18-8-5-4-6-9-18/h4-11,16H,12-15,17H2,1-3H3
InChIKeyMKPFHRDVNUPNKE-UHFFFAOYSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 177239913
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 168818010
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
CID 156706633
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate (CID 171804921) is tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)CCOc1cccc(SCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate?
The InChIKey is MKPFHRDVNUPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-22(2,3)27-21(25)24(13-12-23)14-15-26-19-10-7-11-20(16-19)28-17-18-8-5-4-6-9-18/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 405.54 g/mol, XLogP of 5.56, 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-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 171804921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).