1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol

C32H34O4S — CID 70433050

IUPAC1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol
SMILESCC(O)Cc1c(OCc2ccccc2)cccc1Sc1cccc(OCc2ccccc2)c1CC(C)O
InChIInChI=1S/C32H34O4S/c1-23(33)19-27-29(35-21-25-11-5-3-6-12-25)15-9-17-31(27)37-32-18-10-16-30(28(32)20-24(2)34)36-22-26-13-7-4-8-14-26/h3-18,23-24,33-34H,19-22H2,1-2H3
InChIKeyKBKPPSBKMINZAV-UHFFFAOYSA-N
MW514.69 g/mol
LogP6.84
Rot. Bonds12

About 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol

1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol (PubChem CID 70433050) has the molecular formula C32H34O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol
PubChem CID70433050
Molecular FormulaC32H34O4S
Molecular Weight514.69 g/mol
Exact Mass514.22
IUPAC Name1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol
SMILESCC(O)Cc1c(OCc2ccccc2)cccc1Sc1cccc(OCc2ccccc2)c1CC(C)O
InChIInChI=1S/C32H34O4S/c1-23(33)19-27-29(35-21-25-11-5-3-6-12-25)15-9-17-31(27)37-32-18-10-16-30(28(32)20-24(2)34)36-22-26-13-7-4-8-14-26/h3-18,23-24,33-34H,19-22H2,1-2H3
InChIKeyKBKPPSBKMINZAV-UHFFFAOYSA-N
XLogP6.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol?
The IUPAC name of 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol (CID 70433050) is 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol.
What is the SMILES notation for 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol?
The canonical SMILES for 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol is CC(O)Cc1c(OCc2ccccc2)cccc1Sc1cccc(OCc2ccccc2)c1CC(C)O.
What is the InChIKey of 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol?
The InChIKey is KBKPPSBKMINZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4S/c1-23(33)19-27-29(35-21-25-11-5-3-6-12-25)15-9-17-31(27)37-32-18-10-16-30(28(32)20-24(2)34)36-22-26-13-7-4-8-14-26/h3-18,23-24,33-34H,19-22H2,1-2H3.
What are the key properties of 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol?
1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol has a molecular weight of 514.69 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-hydroxypropyl)-3-phenylmethoxyphenyl]sulfanyl-6-phenylmethoxyphenyl]propan-2-ol is sourced from PubChem (CID 70433050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).