1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene

C17H16S — CID 86072832

IUPAC1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene
SMILESCc1cc(C)c(C#CSc2ccccc2)c(C)c1
InChIInChI=1S/C17H16S/c1-13-11-14(2)17(15(3)12-13)9-10-18-16-7-5-4-6-8-16/h4-8,11-12H,1-3H3
InChIKeyOFXNAJXVCQFVDY-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.71
Rot. Bonds1

About 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene

1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene (PubChem CID 86072832) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene
PubChem CID86072832
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene
SMILESCc1cc(C)c(C#CSc2ccccc2)c(C)c1
InChIInChI=1S/C17H16S/c1-13-11-14(2)17(15(3)12-13)9-10-18-16-7-5-4-6-8-16/h4-8,11-12H,1-3H3
InChIKeyOFXNAJXVCQFVDY-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.71
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 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene?
The IUPAC name of 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene (CID 86072832) is 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene?
The canonical SMILES for 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene is Cc1cc(C)c(C#CSc2ccccc2)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene?
The InChIKey is OFXNAJXVCQFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-13-11-14(2)17(15(3)12-13)9-10-18-16-7-5-4-6-8-16/h4-8,11-12H,1-3H3.
What are the key properties of 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene?
1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene has a molecular weight of 252.38 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-(2-phenylsulfanylethynyl)benzene is sourced from PubChem (CID 86072832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).