tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate

C18H21NO2S — CID 23303676

IUPACtert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-18(2,3)21-17(20)19-16(14-10-6-4-7-11-14)22-15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20)
InChIKeyVQFNGQCTTTXENO-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate

tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate (PubChem CID 23303676) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
PubChem CID23303676
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nametert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-18(2,3)21-17(20)19-16(14-10-6-4-7-11-14)22-15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20)
InChIKeyVQFNGQCTTTXENO-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
CID 145008037
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
CID 70181169
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate (CID 23303676) is tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate is CC(C)(C)OC(=O)NC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate?
The InChIKey is VQFNGQCTTTXENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-18(2,3)21-17(20)19-16(14-10-6-4-7-11-14)22-15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate?
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate is sourced from PubChem (CID 23303676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).