3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol

C18H22O3S — CID 71613218

IUPAC3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol
SMILESCOc1ccc(C(CC(O)c2ccccc2)SCCO)cc1
InChIInChI=1S/C18H22O3S/c1-21-16-9-7-15(8-10-16)18(22-12-11-19)13-17(20)14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3
InChIKeyIEGZSKFBPAHJIU-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.59
Rot. Bonds8

About 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol

3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol (PubChem CID 71613218) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol
PubChem CID71613218
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol
SMILESCOc1ccc(C(CC(O)c2ccccc2)SCCO)cc1
InChIInChI=1S/C18H22O3S/c1-21-16-9-7-15(8-10-16)18(22-12-11-19)13-17(20)14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3
InChIKeyIEGZSKFBPAHJIU-UHFFFAOYSA-N
XLogP3.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol (CID 71613218) is 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol is COc1ccc(C(CC(O)c2ccccc2)SCCO)cc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol?
The InChIKey is IEGZSKFBPAHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-21-16-9-7-15(8-10-16)18(22-12-11-19)13-17(20)14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol?
3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol has a molecular weight of 318.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol is sourced from PubChem (CID 71613218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).