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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Related Compounds

5-cyclohexyl-3-[(R)-(3-fluorophenyl)sulfinyl]-2-methyl-1-benzofuran
CID 139085700
5-cyclohexyl-2-(4-fluorophenyl)-3-[(R)-phenylsulfinyl]-1-benzofuran
CID 139085974
5-cyclohexyl-3-[(S)-methylsulfinyl]-2-phenyl-1-benzofuran
CID 139080616
3-(benzenesulfonyl)-5-cyclopentyl-2-methyl-1-benzofuran
CID 123652375
2-cyclohexyldibenzofuran
CID 163628573
8-cyclohexyl-N-[4-[4-(N-(8-cyclohexyldibenzofuran-2-yl)anilino)phenyl]phenyl]-N-phenyldibenzofuran-2-amine
CID 71126832
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
8-cyclohexyl-12-methyl-[1]benzofuro[2,3-a]carbazole
CID 169027648
6-cyclohexyl-18-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 126657898
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
6-cyclohexyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 118153185
4-cyclohexyl-3-methylchromen-2-one
CID 11195874

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).