1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide

C7H14N2O2S2 — CID 115766864

IUPAC1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide
SMILESCSC(C)CCNS(=O)(=O)CC#N
InChIInChI=1S/C7H14N2O2S2/c1-7(12-2)3-5-9-13(10,11)6-4-8/h7,9H,3,5-6H2,1-2H3
InChIKeyHIOYEYPTDLGAOI-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.57
Rot. Bonds6

About 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide

1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide (PubChem CID 115766864) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide
PubChem CID115766864
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide
SMILESCSC(C)CCNS(=O)(=O)CC#N
InChIInChI=1S/C7H14N2O2S2/c1-7(12-2)3-5-9-13(10,11)6-4-8/h7,9H,3,5-6H2,1-2H3
InChIKeyHIOYEYPTDLGAOI-UHFFFAOYSA-N
XLogP0.57
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide
CID 115766863
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
CID 116816563
4-methylsulfanylpentanenitrile
CID 126971417
2-hydroxy-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 113494155
1-cyano-N-(2-prop-2-ynylsulfanylethyl)methanesulfonamide
CID 103850456
2-(3-methylsulfanylbutylamino)ethanesulfonamide
CID 114385215
2-cyano-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113320190
6-(3-methylsulfanylbutylamino)pyridine-2-carbonitrile
CID 115766580
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082233
5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 114142216
N-[(2R)-1-aminopropan-2-yl]-1-cyanomethanesulfonamide
CID 104877235
1-cyano-N-(2-piperidin-1-ylpropyl)methanesulfonamide
CID 55207029

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide?
The IUPAC name of 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide (CID 115766864) is 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide.
What is the SMILES notation for 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide?
The canonical SMILES for 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide is CSC(C)CCNS(=O)(=O)CC#N.
What is the InChIKey of 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide?
The InChIKey is HIOYEYPTDLGAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-7(12-2)3-5-9-13(10,11)6-4-8/h7,9H,3,5-6H2,1-2H3.
What are the key properties of 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide?
1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide has a molecular weight of 222.33 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide is sourced from PubChem (CID 115766864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).