2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran

C18H18OS — CID 91085598

IUPAC2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran
SMILESCc1oc2ccc(C(C)C)cc2c1Sc1ccccc1
InChIInChI=1S/C18H18OS/c1-12(2)14-9-10-17-16(11-14)18(13(3)19-17)20-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeySDDHDXXCLOAZTB-UHFFFAOYSA-N
MW282.41 g/mol
LogP6.02
Rot. Bonds3

About 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran

2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran (PubChem CID 91085598) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran
PubChem CID91085598
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran
SMILESCc1oc2ccc(C(C)C)cc2c1Sc1ccccc1
InChIInChI=1S/C18H18OS/c1-12(2)14-9-10-17-16(11-14)18(13(3)19-17)20-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeySDDHDXXCLOAZTB-UHFFFAOYSA-N
XLogP6.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran?
The IUPAC name of 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran (CID 91085598) is 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran.
What is the SMILES notation for 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran?
The canonical SMILES for 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran is Cc1oc2ccc(C(C)C)cc2c1Sc1ccccc1.
What is the InChIKey of 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran?
The InChIKey is SDDHDXXCLOAZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-12(2)14-9-10-17-16(11-14)18(13(3)19-17)20-15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran?
2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran has a molecular weight of 282.41 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanyl-5-propan-2-yl-1-benzofuran is sourced from PubChem (CID 91085598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).