1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene

C16H14S2 — CID 11231035

IUPAC1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene
SMILESCSc1ccccc1C#Cc1ccccc1SC
InChIInChI=1S/C16H14S2/c1-17-15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)18-2/h3-10H,1-2H3
InChIKeyBTZDMIATSZMFRR-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.53
Rot. Bonds2

About 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene

1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene (PubChem CID 11231035) has the molecular formula C16H14S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene
PubChem CID11231035
Molecular FormulaC16H14S2
Molecular Weight270.42 g/mol
Exact Mass270.05
IUPAC Name1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene
SMILESCSc1ccccc1C#Cc1ccccc1SC
InChIInChI=1S/C16H14S2/c1-17-15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)18-2/h3-10H,1-2H3
InChIKeyBTZDMIATSZMFRR-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
The IUPAC name of 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene (CID 11231035) is 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
The canonical SMILES for 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene is CSc1ccccc1C#Cc1ccccc1SC.
What is the InChIKey of 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
The InChIKey is BTZDMIATSZMFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S2/c1-17-15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)18-2/h3-10H,1-2H3.
What are the key properties of 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene?
1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene has a molecular weight of 270.42 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-[2-(2-methylsulfanylphenyl)ethynyl]benzene is sourced from PubChem (CID 11231035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).