N-butylsulfanylmethanesulfonamide

C5H13NO2S2 — CID 152619436

IUPACN-butylsulfanylmethanesulfonamide
SMILESCCCCSNS(C)(=O)=O
InChIInChI=1S/C5H13NO2S2/c1-3-4-5-9-6-10(2,7)8/h6H,3-5H2,1-2H3
InChIKeyZBFCJXPGLQZCHC-UHFFFAOYSA-N
MW183.30 g/mol
LogP0.98
Rot. Bonds5

About N-butylsulfanylmethanesulfonamide

N-butylsulfanylmethanesulfonamide (PubChem CID 152619436) has the molecular formula C5H13NO2S2 and a molecular weight of 183.30 g/mol. Its IUPAC name is N-butylsulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-butylsulfanylmethanesulfonamide
PubChem CID152619436
Molecular FormulaC5H13NO2S2
Molecular Weight183.30 g/mol
Exact Mass183.04
IUPAC NameN-butylsulfanylmethanesulfonamide
SMILESCCCCSNS(C)(=O)=O
InChIInChI=1S/C5H13NO2S2/c1-3-4-5-9-6-10(2,7)8/h6H,3-5H2,1-2H3
InChIKeyZBFCJXPGLQZCHC-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide
CID 12600535
heptane;methylsulfonylmethane
CID 176706405
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
butane;ethane;methanesulfonic acid;octane
CID 144526252
N-butyl-N-butylsulfanylmethanesulfonamide
CID 154134468
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
N'-pentylmethanesulfonohydrazide
CID 174799641
N-heptylsulfanylethanamine
CID 167262676
N-pentylsulfanylhydroxylamine
CID 88662679
N-undecylsulfanylethanamine
CID 21248622
N-undecan-6-ylmethanesulfonamide
CID 54511279

Frequently Asked Questions

What is the IUPAC name of N-butylsulfanylmethanesulfonamide?
The IUPAC name of N-butylsulfanylmethanesulfonamide (CID 152619436) is N-butylsulfanylmethanesulfonamide.
What is the SMILES notation for N-butylsulfanylmethanesulfonamide?
The canonical SMILES for N-butylsulfanylmethanesulfonamide is CCCCSNS(C)(=O)=O.
What is the InChIKey of N-butylsulfanylmethanesulfonamide?
The InChIKey is ZBFCJXPGLQZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S2/c1-3-4-5-9-6-10(2,7)8/h6H,3-5H2,1-2H3.
What are the key properties of N-butylsulfanylmethanesulfonamide?
N-butylsulfanylmethanesulfonamide has a molecular weight of 183.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfanylmethanesulfonamide is sourced from PubChem (CID 152619436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).