N-but-3-ynylmethanesulfonamide

C5H9NO2S — CID 56765734

IUPACN-but-3-ynylmethanesulfonamide
SMILESC#CCCNS(C)(=O)=O
InChIInChI=1S/C5H9NO2S/c1-3-4-5-6-9(2,7)8/h1,6H,4-5H2,2H3
InChIKeyDXRTUFCLGMVMNY-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.44
Rot. Bonds3

About N-but-3-ynylmethanesulfonamide

N-but-3-ynylmethanesulfonamide (PubChem CID 56765734) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is N-but-3-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-but-3-ynylmethanesulfonamide
PubChem CID56765734
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC NameN-but-3-ynylmethanesulfonamide
SMILESC#CCCNS(C)(=O)=O
InChIInChI=1S/C5H9NO2S/c1-3-4-5-6-9(2,7)8/h1,6H,4-5H2,2H3
InChIKeyDXRTUFCLGMVMNY-UHFFFAOYSA-N
XLogP-0.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.44
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'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynylmethanesulfonamide?
The IUPAC name of N-but-3-ynylmethanesulfonamide (CID 56765734) is N-but-3-ynylmethanesulfonamide.
What is the SMILES notation for N-but-3-ynylmethanesulfonamide?
The canonical SMILES for N-but-3-ynylmethanesulfonamide is C#CCCNS(C)(=O)=O.
What is the InChIKey of N-but-3-ynylmethanesulfonamide?
The InChIKey is DXRTUFCLGMVMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-3-4-5-6-9(2,7)8/h1,6H,4-5H2,2H3.
What are the key properties of N-but-3-ynylmethanesulfonamide?
N-but-3-ynylmethanesulfonamide has a molecular weight of 147.20 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynylmethanesulfonamide is sourced from PubChem (CID 56765734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).