1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide

C8H16N2O2S2 — CID 112705192

IUPAC1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)N(C)CCSC
InChIInChI=1S/C8H16N2O2S2/c1-4-8(7-9)14(11,12)10(2)5-6-13-3/h8H,4-6H2,1-3H3
InChIKeyHJBYPECRVBKUGP-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.91
Rot. Bonds6

About 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide

1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide (PubChem CID 112705192) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide
PubChem CID112705192
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)N(C)CCSC
InChIInChI=1S/C8H16N2O2S2/c1-4-8(7-9)14(11,12)10(2)5-6-13-3/h8H,4-6H2,1-3H3
InChIKeyHJBYPECRVBKUGP-UHFFFAOYSA-N
XLogP0.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide (CID 112705192) is 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)N(C)CCSC.
What is the InChIKey of 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide?
The InChIKey is HJBYPECRVBKUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-4-8(7-9)14(11,12)10(2)5-6-13-3/h8H,4-6H2,1-3H3.
What are the key properties of 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide?
1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide has a molecular weight of 236.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-methyl-N-(2-methylsulfanylethyl)propane-1-sulfonamide is sourced from PubChem (CID 112705192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).