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

C10H10S2 — CID 169486057

IUPAC3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
SMILESCSc1ccccc1C#CCS
InChIInChI=1S/C10H10S2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7,11H,8H2,1H3
InChIKeyCLXCFTAHNJGKPO-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.69
Rot. Bonds1

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

3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol (PubChem CID 169486057) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
PubChem CID169486057
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
SMILESCSc1ccccc1C#CCS
InChIInChI=1S/C10H10S2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7,11H,8H2,1H3
InChIKeyCLXCFTAHNJGKPO-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.69
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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Related Compounds

1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
CID 154719003
1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
CID 101179296
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572
1-methyl-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
CID 151692621
1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene
CID 71419140
[2-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486145
4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol
CID 102107477
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486139
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
CID 169486445

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol (CID 169486057) is 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol is CSc1ccccc1C#CCS.
What is the InChIKey of 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol?
The InChIKey is CLXCFTAHNJGKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7,11H,8H2,1H3.
What are the key properties of 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol?
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol has a molecular weight of 194.32 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).