cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol

C19H26O3S — CID 66777070

IUPACcyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol
SMILESCSCCOc1ccc2oc(C(O)C3CCCCC3)c(C)c2c1
InChIInChI=1S/C19H26O3S/c1-13-16-12-15(21-10-11-23-2)8-9-17(16)22-19(13)18(20)14-6-4-3-5-7-14/h8-9,12,14,18,20H,3-7,10-11H2,1-2H3
InChIKeyUXPBBHCMXUHECG-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.10
Rot. Bonds6

About cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol

cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol (PubChem CID 66777070) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol
PubChem CID66777070
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Namecyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol
SMILESCSCCOc1ccc2oc(C(O)C3CCCCC3)c(C)c2c1
InChIInChI=1S/C19H26O3S/c1-13-16-12-15(21-10-11-23-2)8-9-17(16)22-19(13)18(20)14-6-4-3-5-7-14/h8-9,12,14,18,20H,3-7,10-11H2,1-2H3
InChIKeyUXPBBHCMXUHECG-UHFFFAOYSA-N
XLogP5.10
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,7,8,9-Tetrahydro-2-dibenzofuranol
CID 121024
2-(8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2,4,6-tetraen-4-yloxy)acetic acid
CID 2927343
2-Dibenzofuranol
CID 66587
2-{8-Oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}acetic acid
CID 2106580
5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran
CID 10824187
3-Methyl-1-benzofuran-5-ol
CID 13542526
5-Methoxy-3-methyl-1-benzofuran-2-carboxylic acid
CID 2384598
2-[(Z)-heptadec-12-enyl]-1-benzofuran-5-ol
CID 156016589
[3-(2,2-Diphenyl-ethylsulfanylmethyl)-benzofuran-7-yloxy]-acetic acid
CID 11166017
{3-[3-(2,2-Diphenyl-ethylsulfanyl)-propyl]-benzofuran-7-yloxy}-acetic acid
CID 11201693
[3-(2-Benzhydrylsulfanyl-ethyl)-2-hydroxymethyl-benzofuran-7-yloxy]-acetic acid
CID 11282319
{3-[2-(3,3-Diphenyl-propylsulfanyl)-ethyl]-benzofuran-7-yloxy}-acetic acid
CID 11293771

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol?
The IUPAC name of cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol (CID 66777070) is cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol.
What is the SMILES notation for cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol?
The canonical SMILES for cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol is CSCCOc1ccc2oc(C(O)C3CCCCC3)c(C)c2c1.
What is the InChIKey of cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol?
The InChIKey is UXPBBHCMXUHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-13-16-12-15(21-10-11-23-2)8-9-17(16)22-19(13)18(20)14-6-4-3-5-7-14/h8-9,12,14,18,20H,3-7,10-11H2,1-2H3.
What are the key properties of cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol?
cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol has a molecular weight of 334.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-methyl-5-(2-methylsulfanylethoxy)-1-benzofuran-2-yl]methanol is sourced from PubChem (CID 66777070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).