N-methyl-4-methylsulfinyl-2-sulfanylbutanamide

C6H13NO2S2 — CID 139294990

IUPACN-methyl-4-methylsulfinyl-2-sulfanylbutanamide
SMILESCNC(=O)C(S)CCS(C)=O
InChIInChI=1S/C6H13NO2S2/c1-7-6(8)5(10)3-4-11(2)9/h5,10H,3-4H2,1-2H3,(H,7,8)
InChIKeyCTHDYMYVZGDDTL-UHFFFAOYSA-N
MW195.31 g/mol
LogP-0.20
Rot. Bonds4

About N-methyl-4-methylsulfinyl-2-sulfanylbutanamide

N-methyl-4-methylsulfinyl-2-sulfanylbutanamide (PubChem CID 139294990) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is N-methyl-4-methylsulfinyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfinyl-2-sulfanylbutanamide
PubChem CID139294990
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC NameN-methyl-4-methylsulfinyl-2-sulfanylbutanamide
SMILESCNC(=O)C(S)CCS(C)=O
InChIInChI=1S/C6H13NO2S2/c1-7-6(8)5(10)3-4-11(2)9/h5,10H,3-4H2,1-2H3,(H,7,8)
InChIKeyCTHDYMYVZGDDTL-UHFFFAOYSA-N
XLogP-0.20
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfinyl-2-sulfanylbutanamide?
The IUPAC name of N-methyl-4-methylsulfinyl-2-sulfanylbutanamide (CID 139294990) is N-methyl-4-methylsulfinyl-2-sulfanylbutanamide.
What is the SMILES notation for N-methyl-4-methylsulfinyl-2-sulfanylbutanamide?
The canonical SMILES for N-methyl-4-methylsulfinyl-2-sulfanylbutanamide is CNC(=O)C(S)CCS(C)=O.
What is the InChIKey of N-methyl-4-methylsulfinyl-2-sulfanylbutanamide?
The InChIKey is CTHDYMYVZGDDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-7-6(8)5(10)3-4-11(2)9/h5,10H,3-4H2,1-2H3,(H,7,8).
What are the key properties of N-methyl-4-methylsulfinyl-2-sulfanylbutanamide?
N-methyl-4-methylsulfinyl-2-sulfanylbutanamide has a molecular weight of 195.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfinyl-2-sulfanylbutanamide is sourced from PubChem (CID 139294990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).