tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate

C7H16N2O4S2 — CID 134306753

IUPACtert-butyl N-(2-sulfanylethylsulfamoyl)carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCS
InChIInChI=1S/C7H16N2O4S2/c1-7(2,3)13-6(10)9-15(11,12)8-4-5-14/h8,14H,4-5H2,1-3H3,(H,9,10)
InChIKeyHXWGQIQOJJZTAL-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.28
Rot. Bonds4

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

tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate (PubChem CID 134306753) has the molecular formula C7H16N2O4S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-sulfanylethylsulfamoyl)carbamate
PubChem CID134306753
Molecular FormulaC7H16N2O4S2
Molecular Weight256.35 g/mol
Exact Mass256.06
IUPAC Nametert-butyl N-(2-sulfanylethylsulfamoyl)carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCS
InChIInChI=1S/C7H16N2O4S2/c1-7(2,3)13-6(10)9-15(11,12)8-4-5-14/h8,14H,4-5H2,1-3H3,(H,9,10)
InChIKeyHXWGQIQOJJZTAL-UHFFFAOYSA-N
XLogP0.28
TPSA84.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 155097174
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tert-butyl N-(oxan-4-ylmethylsulfamoyl)carbamate
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methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
CID 59028983
methyl N-(but-3-ynylsulfamoyl)carbamate
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tert-butyl N-(propan-2-ylsulfamoyl)carbamate;molecular hydrogen
CID 176960460
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
tert-butyl N-propan-2-ylsulfonylcarbamate
CID 18686385
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
CID 15014351
tert-butyl N-[2-(sulfamoylamino)ethyl]carbamate
CID 86657941
methyl N-(4-bromobutylsulfamoyl)carbamate
CID 106846716
tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate
CID 86680228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate?
The IUPAC name of tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate (CID 134306753) is tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate?
The canonical SMILES for tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCCS.
What is the InChIKey of tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate?
The InChIKey is HXWGQIQOJJZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S2/c1-7(2,3)13-6(10)9-15(11,12)8-4-5-14/h8,14H,4-5H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate?
tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate has a molecular weight of 256.35 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-sulfanylethylsulfamoyl)carbamate is sourced from PubChem (CID 134306753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).