4-(sulfinatoamino)but-1-yne

C4H6NO2S- — CID 91032823

IUPAC4-(sulfinatoamino)but-1-yne
SMILESC#CCCNS(=O)[O-]
InChIInChI=1S/C4H7NO2S/c1-2-3-4-5-8(6)7/h1,5H,3-4H2,(H,6,7)/p-1
InChIKeyNEZMPMKSBLRBER-UHFFFAOYSA-M
MW132.16 g/mol
LogP-0.61
Rot. Bonds3

About 4-(sulfinatoamino)but-1-yne

4-(sulfinatoamino)but-1-yne (PubChem CID 91032823) has the molecular formula C4H6NO2S- and a molecular weight of 132.16 g/mol. Its IUPAC name is 4-(sulfinatoamino)but-1-yne.

Molecular Properties

Compound Name4-(sulfinatoamino)but-1-yne
PubChem CID91032823
Molecular FormulaC4H6NO2S-
Molecular Weight132.16 g/mol
Exact Mass132.01
IUPAC Name4-(sulfinatoamino)but-1-yne
SMILESC#CCCNS(=O)[O-]
InChIInChI=1S/C4H7NO2S/c1-2-3-4-5-8(6)7/h1,5H,3-4H2,(H,6,7)/p-1
InChIKeyNEZMPMKSBLRBER-UHFFFAOYSA-M
XLogP-0.61
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(sulfinatoamino)but-1-yne?
The IUPAC name of 4-(sulfinatoamino)but-1-yne (CID 91032823) is 4-(sulfinatoamino)but-1-yne.
What is the SMILES notation for 4-(sulfinatoamino)but-1-yne?
The canonical SMILES for 4-(sulfinatoamino)but-1-yne is C#CCCNS(=O)[O-].
What is the InChIKey of 4-(sulfinatoamino)but-1-yne?
The InChIKey is NEZMPMKSBLRBER-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO2S/c1-2-3-4-5-8(6)7/h1,5H,3-4H2,(H,6,7)/p-1.
What are the key properties of 4-(sulfinatoamino)but-1-yne?
4-(sulfinatoamino)but-1-yne has a molecular weight of 132.16 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfinatoamino)but-1-yne is sourced from PubChem (CID 91032823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).