tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate

C15H21NO3S2 — CID 162645144

IUPACtert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCSC(=O)SCc1ccccc1
InChIInChI=1S/C15H21NO3S2/c1-15(2,3)19-13(17)16-9-10-20-14(18)21-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyGOIFXKRFCGQMSQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate

tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate (PubChem CID 162645144) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate
PubChem CID162645144
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Nametert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCSC(=O)SCc1ccccc1
InChIInChI=1S/C15H21NO3S2/c1-15(2,3)19-13(17)16-9-10-20-14(18)21-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyGOIFXKRFCGQMSQ-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

((R)-2-Benzylsulfanyl-1-formyl-ethyl)-carbamic acid tert-butyl ester
CID 11380890
tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate
CID 162649255
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl benzylsulfanylformate
CID 162666992
tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
CID 18988649
tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate
CID 14476748
Carbamic acid, [2-amino-2-oxo-1-[[(phenylmethyl)thio]methyl]ethyl]-, 1,1-dimethylethyl ester
CID 2729831
tert-butyl N-[2-(1-fluoro-2,2-diphenylethenyl)sulfanylethyl]carbamate
CID 176422315
tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
CID 14395674
Tert-butyl 3-phenylprop-2-ynylcarbamate
CID 11160602
tert-Butyl (3-phenylpropyl)carbamate
CID 11806619
tert-Butyl (4-phenylbutyl)carbamate
CID 15449579
BocAlaSBn
CID 25108812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate (CID 162645144) is tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate is CC(C)(C)OC(=O)NCCSC(=O)SCc1ccccc1.
What is the InChIKey of tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate?
The InChIKey is GOIFXKRFCGQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-15(2,3)19-13(17)16-9-10-20-14(18)21-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate?
tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate has a molecular weight of 327.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate is sourced from PubChem (CID 162645144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).