1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol

C30H32O4S2 — CID 635779

IUPAC1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CSc2cccc3c(SCC(O)COc4ccc(C)cc4)cccc23)cc1
InChIInChI=1S/C30H32O4S2/c1-21-9-13-25(14-10-21)33-17-23(31)19-35-29-7-3-6-28-27(29)5-4-8-30(28)36-20-24(32)18-34-26-15-11-22(2)12-16-26/h3-16,23-24,31-32H,17-20H2,1-2H3
InChIKeyPGAMFVYTEPJHJN-UHFFFAOYSA-N
MW520.72 g/mol
LogP6.52
Rot. Bonds12

About 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol

1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol (PubChem CID 635779) has the molecular formula C30H32O4S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
PubChem CID635779
Molecular FormulaC30H32O4S2
Molecular Weight520.72 g/mol
Exact Mass520.17
IUPAC Name1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CSc2cccc3c(SCC(O)COc4ccc(C)cc4)cccc23)cc1
InChIInChI=1S/C30H32O4S2/c1-21-9-13-25(14-10-21)33-17-23(31)19-35-29-7-3-6-28-27(29)5-4-8-30(28)36-20-24(32)18-34-26-15-11-22(2)12-16-26/h3-16,23-24,31-32H,17-20H2,1-2H3
InChIKeyPGAMFVYTEPJHJN-UHFFFAOYSA-N
XLogP6.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol (CID 635779) is 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CSc2cccc3c(SCC(O)COc4ccc(C)cc4)cccc23)cc1.
What is the InChIKey of 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is PGAMFVYTEPJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4S2/c1-21-9-13-25(14-10-21)33-17-23(31)19-35-29-7-3-6-28-27(29)5-4-8-30(28)36-20-24(32)18-34-26-15-11-22(2)12-16-26/h3-16,23-24,31-32H,17-20H2,1-2H3.
What are the key properties of 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 520.72 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanylnaphthalen-1-yl]sulfanyl-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 635779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).