4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol

C28H42O3S — CID 89374331

IUPAC4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
SMILESCCC(CC(C)C1C=CC(O)CC1)C1C=CC(OC(C)OCCSc2ccccc2)CC1
InChIInChI=1S/C28H42O3S/c1-4-23(20-21(2)24-10-14-26(29)15-11-24)25-12-16-27(17-13-25)31-22(3)30-18-19-32-28-8-6-5-7-9-28/h5-10,12,14,16,21-27,29H,4,11,13,15,17-20H2,1-3H3
InChIKeySQOFDDKTNXQWBP-UHFFFAOYSA-N
MW458.71 g/mol
LogP6.87
Rot. Bonds12

About 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol

4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol (PubChem CID 89374331) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
PubChem CID89374331
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
SMILESCCC(CC(C)C1C=CC(O)CC1)C1C=CC(OC(C)OCCSc2ccccc2)CC1
InChIInChI=1S/C28H42O3S/c1-4-23(20-21(2)24-10-14-26(29)15-11-24)25-12-16-27(17-13-25)31-22(3)30-18-19-32-28-8-6-5-7-9-28/h5-10,12,14,16,21-27,29H,4,11,13,15,17-20H2,1-3H3
InChIKeySQOFDDKTNXQWBP-UHFFFAOYSA-N
XLogP6.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol (CID 89374331) is 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol is CCC(CC(C)C1C=CC(O)CC1)C1C=CC(OC(C)OCCSc2ccccc2)CC1.
What is the InChIKey of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The InChIKey is SQOFDDKTNXQWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3S/c1-4-23(20-21(2)24-10-14-26(29)15-11-24)25-12-16-27(17-13-25)31-22(3)30-18-19-32-28-8-6-5-7-9-28/h5-10,12,14,16,21-27,29H,4,11,13,15,17-20H2,1-3H3.
What are the key properties of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol has a molecular weight of 458.71 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 89374331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).