tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate

C19H21F2NO2S — CID 171661718

IUPACtert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Sc1ccccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H21F2NO2S/c1-19(2,3)24-18(23)22-12-17(25-16-7-5-4-6-8-16)13-9-14(20)11-15(21)10-13/h4-11,17H,12H2,1-3H3,(H,22,23)
InChIKeyHRMIJFPOEJASOZ-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate

tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate (PubChem CID 171661718) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate
PubChem CID171661718
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nametert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Sc1ccccc1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H21F2NO2S/c1-19(2,3)24-18(23)22-12-17(25-16-7-5-4-6-8-16)13-9-14(20)11-15(21)10-13/h4-11,17H,12H2,1-3H3,(H,22,23)
InChIKeyHRMIJFPOEJASOZ-UHFFFAOYSA-N
XLogP5.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 977302
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N-[2-(4-fluorophenyl)ethyl]-2-(phenylthio)acetamide
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N-[2-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
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tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444727
tert-butyl N-[(Z,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444728
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
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tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
N-[alpha-(Phenylsulfonyl)-4-(trifluoromethyl)benzyl]carbamic acid tert-butyl ester
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tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
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CID 164687204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate (CID 171661718) is tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate is CC(C)(C)OC(=O)NCC(Sc1ccccc1)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate?
The InChIKey is HRMIJFPOEJASOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-19(2,3)24-18(23)22-12-17(25-16-7-5-4-6-8-16)13-9-14(20)11-15(21)10-13/h4-11,17H,12H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate?
tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate has a molecular weight of 365.45 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-difluorophenyl)-2-phenylsulfanylethyl]carbamate is sourced from PubChem (CID 171661718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).