1-ethynyl-4-[(sulfinatoamino)methyl]benzene

C9H8NO2S- — CID 90282258

IUPAC1-ethynyl-4-[(sulfinatoamino)methyl]benzene
SMILESC#Cc1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)7-10-13(11)12/h1,3-6,10H,7H2,(H,11,12)/p-1
InChIKeyUEEUIQMSAKUKDB-UHFFFAOYSA-M
MW194.24 g/mol
LogP0.55
Rot. Bonds3

About 1-ethynyl-4-[(sulfinatoamino)methyl]benzene

1-ethynyl-4-[(sulfinatoamino)methyl]benzene (PubChem CID 90282258) has the molecular formula C9H8NO2S- and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-ethynyl-4-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[(sulfinatoamino)methyl]benzene
PubChem CID90282258
Molecular FormulaC9H8NO2S-
Molecular Weight194.24 g/mol
Exact Mass194.03
IUPAC Name1-ethynyl-4-[(sulfinatoamino)methyl]benzene
SMILESC#Cc1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)7-10-13(11)12/h1,3-6,10H,7H2,(H,11,12)/p-1
InChIKeyUEEUIQMSAKUKDB-UHFFFAOYSA-M
XLogP0.55
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-ethynyl-4-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 1-ethynyl-4-[(sulfinatoamino)methyl]benzene (CID 90282258) is 1-ethynyl-4-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 1-ethynyl-4-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 1-ethynyl-4-[(sulfinatoamino)methyl]benzene is C#Cc1ccc(CNS(=O)[O-])cc1.
What is the InChIKey of 1-ethynyl-4-[(sulfinatoamino)methyl]benzene?
The InChIKey is UEEUIQMSAKUKDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)7-10-13(11)12/h1,3-6,10H,7H2,(H,11,12)/p-1.
What are the key properties of 1-ethynyl-4-[(sulfinatoamino)methyl]benzene?
1-ethynyl-4-[(sulfinatoamino)methyl]benzene has a molecular weight of 194.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 90282258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).