3-(3-phenylphenyl)prop-2-yne-1-thiol

C15H12S — CID 169487323

IUPAC3-(3-phenylphenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C15H12S/c16-11-5-7-13-6-4-10-15(12-13)14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,11H2
InChIKeyYURHURFWRVKLJU-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.63
Rot. Bonds1

About 3-(3-phenylphenyl)prop-2-yne-1-thiol

3-(3-phenylphenyl)prop-2-yne-1-thiol (PubChem CID 169487323) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(3-phenylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(3-phenylphenyl)prop-2-yne-1-thiol
PubChem CID169487323
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name3-(3-phenylphenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C15H12S/c16-11-5-7-13-6-4-10-15(12-13)14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,11H2
InChIKeyYURHURFWRVKLJU-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.63
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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Related Compounds

1-pent-1-ynyl-3-phenylbenzene
CID 177471629
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 169487328
2-(2-phenylethynyl)azulene
CID 139039957
3-(3-propan-2-ylsulfonylphenyl)prop-2-yne-1-thiol
CID 169487377
1,1'-biphenyl;phenylmethanethiol
CID 172707526
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(3-phenylphenyl)prop-2-yne-1-thiol (CID 169487323) is 3-(3-phenylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(3-phenylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(3-phenylphenyl)prop-2-yne-1-thiol is SCC#Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-(3-phenylphenyl)prop-2-yne-1-thiol?
The InChIKey is YURHURFWRVKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c16-11-5-7-13-6-4-10-15(12-13)14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,11H2.
What are the key properties of 3-(3-phenylphenyl)prop-2-yne-1-thiol?
3-(3-phenylphenyl)prop-2-yne-1-thiol has a molecular weight of 224.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).