5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran

C21H22O2S — CID 139080616

IUPAC5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran
SMILESC[S@](=O)c1c(-c2ccccc2)oc2ccc(C3CCCCC3)cc12
InChIInChI=1S/C21H22O2S/c1-24(22)21-18-14-17(15-8-4-2-5-9-15)12-13-19(18)23-20(21)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3/t24-/m0/s1
InChIKeyVYBOWZATNAALQC-DEOSSOPVSA-N
MW338.47 g/mol
LogP5.88
Rot. Bonds3

About 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran

5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran (PubChem CID 139080616) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran.

Molecular Properties

Compound Name5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran
PubChem CID139080616
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran
SMILESC[S@](=O)c1c(-c2ccccc2)oc2ccc(C3CCCCC3)cc12
InChIInChI=1S/C21H22O2S/c1-24(22)21-18-14-17(15-8-4-2-5-9-15)12-13-19(18)23-20(21)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3/t24-/m0/s1
InChIKeyVYBOWZATNAALQC-DEOSSOPVSA-N
XLogP5.88
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 ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclohexyl-2-(4-fluorophenyl)-3-[(R)-phenylsulfinyl]-1-benzofuran
CID 139085974
3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
CID 123511581
7-[(R)-methylsulfinyl]-6-phenylfuro[2,3-f][1,3]benzodioxole
CID 139071244
2-cyclohexyldibenzofuran
CID 163628573
5-cyclohexyl-3-[(R)-(3-fluorophenyl)sulfinyl]-2-methyl-1-benzofuran
CID 139085700
5-fluoro-2-(3-fluorophenyl)-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139087024
8-cyclohexyl-N-[4-[4-(N-(8-cyclohexyldibenzofuran-2-yl)anilino)phenyl]phenyl]-N-phenyldibenzofuran-2-amine
CID 71126832
3-(benzenesulfonyl)-5-cyclopentyl-2-methyl-1-benzofuran
CID 123652375
2-(4-fluorophenyl)-5-iodo-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139078206
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
8-cyclohexyl-12-methyl-[1]benzofuro[2,3-a]carbazole
CID 169027648
7-amino-3-(4-cyclobutylphenyl)-2-phenylchromen-4-one
CID 123287226

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran?
The IUPAC name of 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran (CID 139080616) is 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran.
What is the SMILES notation for 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran?
The canonical SMILES for 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran is C[S@](=O)c1c(-c2ccccc2)oc2ccc(C3CCCCC3)cc12.
What is the InChIKey of 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran?
The InChIKey is VYBOWZATNAALQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C21H22O2S/c1-24(22)21-18-14-17(15-8-4-2-5-9-15)12-13-19(18)23-20(21)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3/t24-/m0/s1.
What are the key properties of 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran?
5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran has a molecular weight of 338.47 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran is sourced from PubChem (CID 139080616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).