1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol

C30H30O5S2 — CID 23389679

IUPAC1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
SMILESOC(COc1ccc(Oc2ccc(OCC(O)CSc3ccccc3)cc2)cc1)CSc1ccccc1
InChIInChI=1S/C30H30O5S2/c31-23(21-36-29-7-3-1-4-8-29)19-33-25-11-15-27(16-12-25)35-28-17-13-26(14-18-28)34-20-24(32)22-37-30-9-5-2-6-10-30/h1-18,23-24,31-32H,19-22H2
InChIKeyKOBUBSPZSZRRMM-UHFFFAOYSA-N
MW534.70 g/mol
LogP6.54
Rot. Bonds14

About 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol

1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol (PubChem CID 23389679) has the molecular formula C30H30O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
PubChem CID23389679
Molecular FormulaC30H30O5S2
Molecular Weight534.70 g/mol
Exact Mass534.15
IUPAC Name1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
SMILESOC(COc1ccc(Oc2ccc(OCC(O)CSc3ccccc3)cc2)cc1)CSc1ccccc1
InChIInChI=1S/C30H30O5S2/c31-23(21-36-29-7-3-1-4-8-29)19-33-25-11-15-27(16-12-25)35-28-17-13-26(14-18-28)34-20-24(32)22-37-30-9-5-2-6-10-30/h1-18,23-24,31-32H,19-22H2
InChIKeyKOBUBSPZSZRRMM-UHFFFAOYSA-N
XLogP6.54
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol (CID 23389679) is 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol is OC(COc1ccc(Oc2ccc(OCC(O)CSc3ccccc3)cc2)cc1)CSc1ccccc1.
What is the InChIKey of 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol?
The InChIKey is KOBUBSPZSZRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5S2/c31-23(21-36-29-7-3-1-4-8-29)19-33-25-11-15-27(16-12-25)35-28-17-13-26(14-18-28)34-20-24(32)22-37-30-9-5-2-6-10-30/h1-18,23-24,31-32H,19-22H2.
What are the key properties of 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol?
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol has a molecular weight of 534.70 g/mol, XLogP of 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 23389679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).