cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol

C21H28O3S — CID 68514364

IUPACcyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol
SMILESCSCCOc1ccc(-c2cc(C(O)C3CCCCC3)c(C)o2)cc1
InChIInChI=1S/C21H28O3S/c1-15-19(21(22)17-6-4-3-5-7-17)14-20(24-15)16-8-10-18(11-9-16)23-12-13-25-2/h8-11,14,17,21-22H,3-7,12-13H2,1-2H3
InChIKeyBQDSNWKQSNPNSF-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.61
Rot. Bonds7

About cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol

cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol (PubChem CID 68514364) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol.

Molecular Properties

Compound Namecyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol
PubChem CID68514364
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Namecyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol
SMILESCSCCOc1ccc(-c2cc(C(O)C3CCCCC3)c(C)o2)cc1
InChIInChI=1S/C21H28O3S/c1-15-19(21(22)17-6-4-3-5-7-17)14-20(24-15)16-8-10-18(11-9-16)23-12-13-25-2/h8-11,14,17,21-22H,3-7,12-13H2,1-2H3
InChIKeyBQDSNWKQSNPNSF-UHFFFAOYSA-N
XLogP5.61
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.61
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-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol?
The IUPAC name of cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol (CID 68514364) is cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol.
What is the SMILES notation for cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol?
The canonical SMILES for cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol is CSCCOc1ccc(-c2cc(C(O)C3CCCCC3)c(C)o2)cc1.
What is the InChIKey of cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol?
The InChIKey is BQDSNWKQSNPNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-15-19(21(22)17-6-4-3-5-7-17)14-20(24-15)16-8-10-18(11-9-16)23-12-13-25-2/h8-11,14,17,21-22H,3-7,12-13H2,1-2H3.
What are the key properties of cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol?
cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol has a molecular weight of 360.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-methyl-5-[4-(2-methylsulfanylethoxy)phenyl]furan-3-yl]methanol is sourced from PubChem (CID 68514364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).