4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol

C20H26O2S3 — CID 162715294

IUPAC4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol
SMILESCC(O)CCSc1ccc(Sc2ccc(SCCC(C)O)cc2)cc1
InChIInChI=1S/C20H26O2S3/c1-15(21)11-13-23-17-3-7-19(8-4-17)25-20-9-5-18(6-10-20)24-14-12-16(2)22/h3-10,15-16,21-22H,11-14H2,1-2H3
InChIKeyRHPTXBQMIHBPLB-UHFFFAOYSA-N
MW394.63 g/mol
LogP5.56
Rot. Bonds10

About 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol

4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol (PubChem CID 162715294) has the molecular formula C20H26O2S3 and a molecular weight of 394.63 g/mol. Its IUPAC name is 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol
PubChem CID162715294
Molecular FormulaC20H26O2S3
Molecular Weight394.63 g/mol
Exact Mass394.11
IUPAC Name4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol
SMILESCC(O)CCSc1ccc(Sc2ccc(SCCC(C)O)cc2)cc1
InChIInChI=1S/C20H26O2S3/c1-15(21)11-13-23-17-3-7-19(8-4-17)25-20-9-5-18(6-10-20)24-14-12-16(2)22/h3-10,15-16,21-22H,11-14H2,1-2H3
InChIKeyRHPTXBQMIHBPLB-UHFFFAOYSA-N
XLogP5.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol?
The IUPAC name of 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol (CID 162715294) is 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol?
The canonical SMILES for 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol is CC(O)CCSc1ccc(Sc2ccc(SCCC(C)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol?
The InChIKey is RHPTXBQMIHBPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S3/c1-15(21)11-13-23-17-3-7-19(8-4-17)25-20-9-5-18(6-10-20)24-14-12-16(2)22/h3-10,15-16,21-22H,11-14H2,1-2H3.
What are the key properties of 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol?
4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol has a molecular weight of 394.63 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 162715294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).