tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate

C16H25NO2S — CID 67723796

IUPACtert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)SCc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-15(2,3)19-14(18)17-12-16(4,5)20-11-13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3,(H,17,18)
InChIKeyQAKXSFDYSPQZBZ-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate

tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate (PubChem CID 67723796) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
PubChem CID67723796
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)SCc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-15(2,3)19-14(18)17-12-16(4,5)20-11-13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3,(H,17,18)
InChIKeyQAKXSFDYSPQZBZ-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
CID 165493506
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756
(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
CID 132551082
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate
CID 44519711
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate (CID 67723796) is tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate is CC(C)(C)OC(=O)NCC(C)(C)SCc1ccccc1.
What is the InChIKey of tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate?
The InChIKey is QAKXSFDYSPQZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-15(2,3)19-14(18)17-12-16(4,5)20-11-13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate?
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate has a molecular weight of 295.45 g/mol, XLogP of 4.22, 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-benzylsulfanyl-2-methylpropyl)carbamate is sourced from PubChem (CID 67723796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).