4-(dimethylsulfamoylamino)but-1-yne

C6H12N2O2S — CID 56765736

IUPAC4-(dimethylsulfamoylamino)but-1-yne
SMILESC#CCCNS(=O)(=O)N(C)C
InChIInChI=1S/C6H12N2O2S/c1-4-5-6-7-11(9,10)8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyGEPXOFBWESZNJU-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.59
Rot. Bonds4

About 4-(dimethylsulfamoylamino)but-1-yne

4-(dimethylsulfamoylamino)but-1-yne (PubChem CID 56765736) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-(dimethylsulfamoylamino)but-1-yne.

Molecular Properties

Compound Name4-(dimethylsulfamoylamino)but-1-yne
PubChem CID56765736
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name4-(dimethylsulfamoylamino)but-1-yne
SMILESC#CCCNS(=O)(=O)N(C)C
InChIInChI=1S/C6H12N2O2S/c1-4-5-6-7-11(9,10)8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyGEPXOFBWESZNJU-UHFFFAOYSA-N
XLogP-0.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(dimethylsulfamoylamino)but-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoylamino)but-1-yne?
The IUPAC name of 4-(dimethylsulfamoylamino)but-1-yne (CID 56765736) is 4-(dimethylsulfamoylamino)but-1-yne.
What is the SMILES notation for 4-(dimethylsulfamoylamino)but-1-yne?
The canonical SMILES for 4-(dimethylsulfamoylamino)but-1-yne is C#CCCNS(=O)(=O)N(C)C.
What is the InChIKey of 4-(dimethylsulfamoylamino)but-1-yne?
The InChIKey is GEPXOFBWESZNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-4-5-6-7-11(9,10)8(2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-(dimethylsulfamoylamino)but-1-yne?
4-(dimethylsulfamoylamino)but-1-yne has a molecular weight of 176.24 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoylamino)but-1-yne is sourced from PubChem (CID 56765736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).