3-(4-ethynylphenyl)prop-2-yne-1-thiol

C11H8S — CID 169486079

IUPAC3-(4-ethynylphenyl)prop-2-yne-1-thiol
SMILESC#Cc1ccc(C#CCS)cc1
InChIInChI=1S/C11H8S/c1-2-10-5-7-11(8-6-10)4-3-9-12/h1,5-8,12H,9H2
InChIKeyWTZYUGJFWMLTAL-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.95
Rot. Bonds

About 3-(4-ethynylphenyl)prop-2-yne-1-thiol

3-(4-ethynylphenyl)prop-2-yne-1-thiol (PubChem CID 169486079) has the molecular formula C11H8S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-ethynylphenyl)prop-2-yne-1-thiol
PubChem CID169486079
Molecular FormulaC11H8S
Molecular Weight172.25 g/mol
Exact Mass172.03
IUPAC Name3-(4-ethynylphenyl)prop-2-yne-1-thiol
SMILESC#Cc1ccc(C#CCS)cc1
InChIInChI=1S/C11H8S/c1-2-10-5-7-11(8-6-10)4-3-9-12/h1,5-8,12H,9H2
InChIKeyWTZYUGJFWMLTAL-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(4-ethynylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-ethynylphenyl)prop-2-yne-1-thiol (CID 169486079) is 3-(4-ethynylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-ethynylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-ethynylphenyl)prop-2-yne-1-thiol is C#Cc1ccc(C#CCS)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)prop-2-yne-1-thiol?
The InChIKey is WTZYUGJFWMLTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8S/c1-2-10-5-7-11(8-6-10)4-3-9-12/h1,5-8,12H,9H2.
What are the key properties of 3-(4-ethynylphenyl)prop-2-yne-1-thiol?
3-(4-ethynylphenyl)prop-2-yne-1-thiol has a molecular weight of 172.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).