4-prop-2-ynoxybenzenethiol

C9H8OS — CID 155088552

IUPAC4-prop-2-ynoxybenzenethiol
SMILESC#CCOc1ccc(S)cc1
InChIInChI=1S/C9H8OS/c1-2-7-10-8-3-5-9(11)6-4-8/h1,3-6,11H,7H2
InChIKeyHUVOBQKSXCEFMX-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.99
Rot. Bonds2

About 4-prop-2-ynoxybenzenethiol

4-prop-2-ynoxybenzenethiol (PubChem CID 155088552) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-prop-2-ynoxybenzenethiol.

Molecular Properties

Compound Name4-prop-2-ynoxybenzenethiol
PubChem CID155088552
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name4-prop-2-ynoxybenzenethiol
SMILESC#CCOc1ccc(S)cc1
InChIInChI=1S/C9H8OS/c1-2-7-10-8-3-5-9(11)6-4-8/h1,3-6,11H,7H2
InChIKeyHUVOBQKSXCEFMX-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-prop-2-ynoxybenzenethiol?
The IUPAC name of 4-prop-2-ynoxybenzenethiol (CID 155088552) is 4-prop-2-ynoxybenzenethiol.
What is the SMILES notation for 4-prop-2-ynoxybenzenethiol?
The canonical SMILES for 4-prop-2-ynoxybenzenethiol is C#CCOc1ccc(S)cc1.
What is the InChIKey of 4-prop-2-ynoxybenzenethiol?
The InChIKey is HUVOBQKSXCEFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c1-2-7-10-8-3-5-9(11)6-4-8/h1,3-6,11H,7H2.
What are the key properties of 4-prop-2-ynoxybenzenethiol?
4-prop-2-ynoxybenzenethiol has a molecular weight of 164.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoxybenzenethiol is sourced from PubChem (CID 155088552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).