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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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).