2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran

C22H14O2S2 — CID 102160337

IUPAC2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran
SMILESCSc1oc2ccccc2c1C#CC#Cc1c(SC)oc2ccccc12
InChIInChI=1S/C22H14O2S2/c1-25-21-17(15-9-5-7-13-19(15)23-21)11-3-4-12-18-16-10-6-8-14-20(16)24-22(18)26-2/h5-10,13-14H,1-2H3
InChIKeyOEUFGHACGFUBLF-UHFFFAOYSA-N
MW374.49 g/mol
LogP6.03
Rot. Bonds2

About 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran

2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran (PubChem CID 102160337) has the molecular formula C22H14O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran.

Molecular Properties

Compound Name2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran
PubChem CID102160337
Molecular FormulaC22H14O2S2
Molecular Weight374.49 g/mol
Exact Mass374.04
IUPAC Name2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran
SMILESCSc1oc2ccccc2c1C#CC#Cc1c(SC)oc2ccccc12
InChIInChI=1S/C22H14O2S2/c1-25-21-17(15-9-5-7-13-19(15)23-21)11-3-4-12-18-16-10-6-8-14-20(16)24-22(18)26-2/h5-10,13-14H,1-2H3
InChIKeyOEUFGHACGFUBLF-UHFFFAOYSA-N
XLogP6.03
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran?
The IUPAC name of 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran (CID 102160337) is 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran.
What is the SMILES notation for 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran?
The canonical SMILES for 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran is CSc1oc2ccccc2c1C#CC#Cc1c(SC)oc2ccccc12.
What is the InChIKey of 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran?
The InChIKey is OEUFGHACGFUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O2S2/c1-25-21-17(15-9-5-7-13-19(15)23-21)11-3-4-12-18-16-10-6-8-14-20(16)24-22(18)26-2/h5-10,13-14H,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran?
2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran has a molecular weight of 374.49 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[4-(2-methylsulfanyl-1-benzofuran-3-yl)buta-1,3-diynyl]-1-benzofuran is sourced from PubChem (CID 102160337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).