4-(2-aminoethynyl)benzenethiol

C8H7NS — CID 155330184

IUPAC4-(2-aminoethynyl)benzenethiol
SMILESNC#Cc1ccc(S)cc1
InChIInChI=1S/C8H7NS/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,9H2
InChIKeyXQKMSRPFJVEDDS-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.24
Rot. Bonds

About 4-(2-aminoethynyl)benzenethiol

4-(2-aminoethynyl)benzenethiol (PubChem CID 155330184) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 4-(2-aminoethynyl)benzenethiol.

Molecular Properties

Compound Name4-(2-aminoethynyl)benzenethiol
PubChem CID155330184
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name4-(2-aminoethynyl)benzenethiol
SMILESNC#Cc1ccc(S)cc1
InChIInChI=1S/C8H7NS/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,9H2
InChIKeyXQKMSRPFJVEDDS-UHFFFAOYSA-N
XLogP1.24
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethynyl)benzenethiol?
The IUPAC name of 4-(2-aminoethynyl)benzenethiol (CID 155330184) is 4-(2-aminoethynyl)benzenethiol.
What is the SMILES notation for 4-(2-aminoethynyl)benzenethiol?
The canonical SMILES for 4-(2-aminoethynyl)benzenethiol is NC#Cc1ccc(S)cc1.
What is the InChIKey of 4-(2-aminoethynyl)benzenethiol?
The InChIKey is XQKMSRPFJVEDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,9H2.
What are the key properties of 4-(2-aminoethynyl)benzenethiol?
4-(2-aminoethynyl)benzenethiol has a molecular weight of 149.22 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethynyl)benzenethiol is sourced from PubChem (CID 155330184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).