1-ethynyl-2-methylsulfanylbenzene

C9H8S — CID 590249

IUPAC1-ethynyl-2-methylsulfanylbenzene
SMILESC#Cc1ccccc1SC
InChIInChI=1S/C9H8S/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
InChIKeyLUZJXVQEGWDHEU-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.39
Rot. Bonds1

About 1-ethynyl-2-methylsulfanylbenzene

1-ethynyl-2-methylsulfanylbenzene (PubChem CID 590249) has the molecular formula C9H8S and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-ethynyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-ethynyl-2-methylsulfanylbenzene
PubChem CID590249
Molecular FormulaC9H8S
Molecular Weight148.23 g/mol
Exact Mass148.03
IUPAC Name1-ethynyl-2-methylsulfanylbenzene
SMILESC#Cc1ccccc1SC
InChIInChI=1S/C9H8S/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
InChIKeyLUZJXVQEGWDHEU-UHFFFAOYSA-N
XLogP2.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-methylsulfanylbenzene?
The IUPAC name of 1-ethynyl-2-methylsulfanylbenzene (CID 590249) is 1-ethynyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1-ethynyl-2-methylsulfanylbenzene?
The canonical SMILES for 1-ethynyl-2-methylsulfanylbenzene is C#Cc1ccccc1SC.
What is the InChIKey of 1-ethynyl-2-methylsulfanylbenzene?
The InChIKey is LUZJXVQEGWDHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3.
What are the key properties of 1-ethynyl-2-methylsulfanylbenzene?
1-ethynyl-2-methylsulfanylbenzene has a molecular weight of 148.23 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-methylsulfanylbenzene is sourced from PubChem (CID 590249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).