1,3-bis(2-methylsulfanylethynyl)benzene

C12H10S2 — CID 145028304

IUPAC1,3-bis(2-methylsulfanylethynyl)benzene
SMILESCSC#Cc1cccc(C#CSC)c1
InChIInChI=1S/C12H10S2/c1-13-8-6-11-4-3-5-12(10-11)7-9-14-2/h3-5,10H,1-2H3
InChIKeyQWFHAMWEPHIHSZ-UHFFFAOYSA-N
MW218.35 g/mol
LogP3.03
Rot. Bonds

About 1,3-bis(2-methylsulfanylethynyl)benzene

1,3-bis(2-methylsulfanylethynyl)benzene (PubChem CID 145028304) has the molecular formula C12H10S2 and a molecular weight of 218.35 g/mol. Its IUPAC name is 1,3-bis(2-methylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1,3-bis(2-methylsulfanylethynyl)benzene
PubChem CID145028304
Molecular FormulaC12H10S2
Molecular Weight218.35 g/mol
Exact Mass218.02
IUPAC Name1,3-bis(2-methylsulfanylethynyl)benzene
SMILESCSC#Cc1cccc(C#CSC)c1
InChIInChI=1S/C12H10S2/c1-13-8-6-11-4-3-5-12(10-11)7-9-14-2/h3-5,10H,1-2H3
InChIKeyQWFHAMWEPHIHSZ-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 53.03
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 1,3-bis(2-methylsulfanylethynyl)benzene?
The IUPAC name of 1,3-bis(2-methylsulfanylethynyl)benzene (CID 145028304) is 1,3-bis(2-methylsulfanylethynyl)benzene.
What is the SMILES notation for 1,3-bis(2-methylsulfanylethynyl)benzene?
The canonical SMILES for 1,3-bis(2-methylsulfanylethynyl)benzene is CSC#Cc1cccc(C#CSC)c1.
What is the InChIKey of 1,3-bis(2-methylsulfanylethynyl)benzene?
The InChIKey is QWFHAMWEPHIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S2/c1-13-8-6-11-4-3-5-12(10-11)7-9-14-2/h3-5,10H,1-2H3.
What are the key properties of 1,3-bis(2-methylsulfanylethynyl)benzene?
1,3-bis(2-methylsulfanylethynyl)benzene has a molecular weight of 218.35 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylsulfanylethynyl)benzene is sourced from PubChem (CID 145028304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).