N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide

C9H21NO2S2 — CID 134250274

IUPACN-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)CCCCS
InChIInChI=1S/C9H21NO2S2/c1-9(2,3)10(4)14(11,12)8-6-5-7-13/h13H,5-8H2,1-4H3
InChIKeyLJFWWSMONNEJKW-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.76
Rot. Bonds5

About N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide

N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide (PubChem CID 134250274) has the molecular formula C9H21NO2S2 and a molecular weight of 239.41 g/mol. Its IUPAC name is N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide
PubChem CID134250274
Molecular FormulaC9H21NO2S2
Molecular Weight239.41 g/mol
Exact Mass239.10
IUPAC NameN-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)CCCCS
InChIInChI=1S/C9H21NO2S2/c1-9(2,3)10(4)14(11,12)8-6-5-7-13/h13H,5-8H2,1-4H3
InChIKeyLJFWWSMONNEJKW-UHFFFAOYSA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide?
The IUPAC name of N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide (CID 134250274) is N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide.
What is the SMILES notation for N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide?
The canonical SMILES for N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide is CN(C(C)(C)C)S(=O)(=O)CCCCS.
What is the InChIKey of N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide?
The InChIKey is LJFWWSMONNEJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S2/c1-9(2,3)10(4)14(11,12)8-6-5-7-13/h13H,5-8H2,1-4H3.
What are the key properties of N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide?
N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide has a molecular weight of 239.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-methyl-4-sulfanylbutane-1-sulfonamide is sourced from PubChem (CID 134250274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).