3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran

C21H22O2S — CID 123511581

IUPAC3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
SMILESCc1oc2ccc(C3CCCCC3)cc2c1S(=O)c1ccccc1
InChIInChI=1S/C21H22O2S/c1-15-21(24(22)18-10-6-3-7-11-18)19-14-17(12-13-20(19)23-15)16-8-4-2-5-9-16/h3,6-7,10-14,16H,2,4-5,8-9H2,1H3
InChIKeySXAREBPHRMNWQN-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.96
Rot. Bonds3

About 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran

3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran (PubChem CID 123511581) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran.

Molecular Properties

Compound Name3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
PubChem CID123511581
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
SMILESCc1oc2ccc(C3CCCCC3)cc2c1S(=O)c1ccccc1
InChIInChI=1S/C21H22O2S/c1-15-21(24(22)18-10-6-3-7-11-18)19-14-17(12-13-20(19)23-15)16-8-4-2-5-9-16/h3,6-7,10-14,16H,2,4-5,8-9H2,1H3
InChIKeySXAREBPHRMNWQN-UHFFFAOYSA-N
XLogP5.96
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran?
The IUPAC name of 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran (CID 123511581) is 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran.
What is the SMILES notation for 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran?
The canonical SMILES for 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran is Cc1oc2ccc(C3CCCCC3)cc2c1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran?
The InChIKey is SXAREBPHRMNWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-15-21(24(22)18-10-6-3-7-11-18)19-14-17(12-13-20(19)23-15)16-8-4-2-5-9-16/h3,6-7,10-14,16H,2,4-5,8-9H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran?
3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran has a molecular weight of 338.47 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran is sourced from PubChem (CID 123511581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).