11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol

C33H44O3S — CID 10391961

IUPAC11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
SMILESCOc1ccc(C(Cc2ccc(OCc3ccccc3)cc2)SCCCCCCCCCCCO)cc1
InChIInChI=1S/C33H44O3S/c1-35-31-22-18-30(19-23-31)33(37-25-13-8-6-4-2-3-5-7-12-24-34)26-28-16-20-32(21-17-28)36-27-29-14-10-9-11-15-29/h9-11,14-23,33-34H,2-8,12-13,24-27H2,1H3
InChIKeyKASFKYSGBYPIKG-UHFFFAOYSA-N
MW520.78 g/mol
LogP8.79
Rot. Bonds19

About 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol

11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol (PubChem CID 10391961) has the molecular formula C33H44O3S and a molecular weight of 520.78 g/mol. Its IUPAC name is 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol.

Molecular Properties

Compound Name11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
PubChem CID10391961
Molecular FormulaC33H44O3S
Molecular Weight520.78 g/mol
Exact Mass520.30
IUPAC Name11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
SMILESCOc1ccc(C(Cc2ccc(OCc3ccccc3)cc2)SCCCCCCCCCCCO)cc1
InChIInChI=1S/C33H44O3S/c1-35-31-22-18-30(19-23-31)33(37-25-13-8-6-4-2-3-5-7-12-24-34)26-28-16-20-32(21-17-28)36-27-29-14-10-9-11-15-29/h9-11,14-23,33-34H,2-8,12-13,24-27H2,1H3
InChIKeyKASFKYSGBYPIKG-UHFFFAOYSA-N
XLogP8.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 58.79
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 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol?
The IUPAC name of 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol (CID 10391961) is 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol.
What is the SMILES notation for 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol?
The canonical SMILES for 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol is COc1ccc(C(Cc2ccc(OCc3ccccc3)cc2)SCCCCCCCCCCCO)cc1.
What is the InChIKey of 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol?
The InChIKey is KASFKYSGBYPIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3S/c1-35-31-22-18-30(19-23-31)33(37-25-13-8-6-4-2-3-5-7-12-24-34)26-28-16-20-32(21-17-28)36-27-29-14-10-9-11-15-29/h9-11,14-23,33-34H,2-8,12-13,24-27H2,1H3.
What are the key properties of 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol?
11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol has a molecular weight of 520.78 g/mol, XLogP of 8.79, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol is sourced from PubChem (CID 10391961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).