N-butyl-N-butylsulfanylmethanesulfonamide

C9H21NO2S2 — CID 154134468

IUPACN-butyl-N-butylsulfanylmethanesulfonamide
SMILESCCCCSN(CCCC)S(C)(=O)=O
InChIInChI=1S/C9H21NO2S2/c1-4-6-8-10(14(3,11)12)13-9-7-5-2/h4-9H2,1-3H3
InChIKeyQUQDWTCZXOKGIQ-UHFFFAOYSA-N
MW239.41 g/mol
LogP2.50
Rot. Bonds8

About N-butyl-N-butylsulfanylmethanesulfonamide

N-butyl-N-butylsulfanylmethanesulfonamide (PubChem CID 154134468) has the molecular formula C9H21NO2S2 and a molecular weight of 239.41 g/mol. Its IUPAC name is N-butyl-N-butylsulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-butylsulfanylmethanesulfonamide
PubChem CID154134468
Molecular FormulaC9H21NO2S2
Molecular Weight239.41 g/mol
Exact Mass239.10
IUPAC NameN-butyl-N-butylsulfanylmethanesulfonamide
SMILESCCCCSN(CCCC)S(C)(=O)=O
InChIInChI=1S/C9H21NO2S2/c1-4-6-8-10(14(3,11)12)13-9-7-5-2/h4-9H2,1-3H3
InChIKeyQUQDWTCZXOKGIQ-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
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

[methylsulfonyl(propyl)amino] thiohypobromite
CID 18914760
N-(3-bromopropyl)-N-butylmethanesulfonamide
CID 138921783
N-butyl-N-methylsulfonylacetamide
CID 45377177
N,N-dimethylmethanesulfonamide;ethane;hexane
CID 91522077
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
lithium N-butyl-N-methylsulfamate
CID 156663385
N-butylsulfanylmethanesulfonamide
CID 152619436
butyl(pentylsulfanyl)carbamic acid
CID 88837455
heptane;methylsulfonylmethane
CID 176706405
N-ethyl-N-tetradecylmethanesulfonamide
CID 91715481
N,N-dibutyl-4-methylsulfonylbutan-1-amine
CID 58058792
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-butylsulfanylmethanesulfonamide?
The IUPAC name of N-butyl-N-butylsulfanylmethanesulfonamide (CID 154134468) is N-butyl-N-butylsulfanylmethanesulfonamide.
What is the SMILES notation for N-butyl-N-butylsulfanylmethanesulfonamide?
The canonical SMILES for N-butyl-N-butylsulfanylmethanesulfonamide is CCCCSN(CCCC)S(C)(=O)=O.
What is the InChIKey of N-butyl-N-butylsulfanylmethanesulfonamide?
The InChIKey is QUQDWTCZXOKGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S2/c1-4-6-8-10(14(3,11)12)13-9-7-5-2/h4-9H2,1-3H3.
What are the key properties of N-butyl-N-butylsulfanylmethanesulfonamide?
N-butyl-N-butylsulfanylmethanesulfonamide has a molecular weight of 239.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-butylsulfanylmethanesulfonamide is sourced from PubChem (CID 154134468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).