butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate

C6H15NO4S4 — CID 166897347

IUPACbutyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)S(C)(S)S
InChIInChI=1S/C6H15NO4S4/c1-3-4-5-11-6(8)7-15(9,10)14(2,12)13/h12-13H,3-5H2,1-2H3,(H,7,8)
InChIKeyYMOBUYFNUYJZLU-UHFFFAOYSA-N
MW293.46 g/mol
LogP1.88
Rot. Bonds5

About butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate

butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate (PubChem CID 166897347) has the molecular formula C6H15NO4S4 and a molecular weight of 293.46 g/mol. Its IUPAC name is butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate
PubChem CID166897347
Molecular FormulaC6H15NO4S4
Molecular Weight293.46 g/mol
Exact Mass292.99
IUPAC Namebutyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)S(C)(S)S
InChIInChI=1S/C6H15NO4S4/c1-3-4-5-11-6(8)7-15(9,10)14(2,12)13/h12-13H,3-5H2,1-2H3,(H,7,8)
InChIKeyYMOBUYFNUYJZLU-UHFFFAOYSA-N
XLogP1.88
TPSA72.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl N-chlorosulfonylcarbamate
CID 55279204
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
butyl N-(phenylsulfamoyl)carbamate
CID 131732175
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
butoxycarbonylcarbamic acid
CID 22136826
propyl N-iodosulfonylcarbamate
CID 89299512
butyl N-(2-sulfamoylethyl)carbamate
CID 151237062
2-(2-butoxycarbonylhydrazinyl)acetic acid
CID 154371551
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
butyl N-(1-aminoethyl)carbamate
CID 87930052

Frequently Asked Questions

What is the IUPAC name of butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate?
The IUPAC name of butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate (CID 166897347) is butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)S(C)(S)S.
What is the InChIKey of butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate?
The InChIKey is YMOBUYFNUYJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S4/c1-3-4-5-11-6(8)7-15(9,10)14(2,12)13/h12-13H,3-5H2,1-2H3,(H,7,8).
What are the key properties of butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate?
butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate has a molecular weight of 293.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[methyl-bis(sulfanyl)-λ4-sulfanyl]sulfonylcarbamate is sourced from PubChem (CID 166897347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).