2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran

C16H12Cl2OS — CID 2732552

IUPAC2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran
SMILESClc1cccc(Cl)c1CSCc1cc2ccccc2o1
InChIInChI=1S/C16H12Cl2OS/c17-14-5-3-6-15(18)13(14)10-20-9-12-8-11-4-1-2-7-16(11)19-12/h1-8H,9-10H2
InChIKeyNWLYIIHGMAWUED-UHFFFAOYSA-N
MW323.24 g/mol
LogP6.17
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran

2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran (PubChem CID 2732552) has the molecular formula C16H12Cl2OS and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran
PubChem CID2732552
Molecular FormulaC16H12Cl2OS
Molecular Weight323.24 g/mol
Exact Mass322.00
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran
SMILESClc1cccc(Cl)c1CSCc1cc2ccccc2o1
InChIInChI=1S/C16H12Cl2OS/c17-14-5-3-6-15(18)13(14)10-20-9-12-8-11-4-1-2-7-16(11)19-12/h1-8H,9-10H2
InChIKeyNWLYIIHGMAWUED-UHFFFAOYSA-N
XLogP6.17
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.24
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran (CID 2732552) is 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran is Clc1cccc(Cl)c1CSCc1cc2ccccc2o1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran?
The InChIKey is NWLYIIHGMAWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2OS/c17-14-5-3-6-15(18)13(14)10-20-9-12-8-11-4-1-2-7-16(11)19-12/h1-8H,9-10H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran?
2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran has a molecular weight of 323.24 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1-benzofuran is sourced from PubChem (CID 2732552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).