2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol

C16H18O3S2 — CID 3090073

IUPAC2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol
SMILESOCCSc1ccc(Oc2ccc(SCCO)cc2)cc1
InChIInChI=1S/C16H18O3S2/c17-9-11-20-15-5-1-13(2-6-15)19-14-3-7-16(8-4-14)21-12-10-18/h1-8,17-18H,9-12H2
InChIKeyNRWFHZZLBRHELR-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.65
Rot. Bonds8

About 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol

2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol (PubChem CID 3090073) has the molecular formula C16H18O3S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol
PubChem CID3090073
Molecular FormulaC16H18O3S2
Molecular Weight322.45 g/mol
Exact Mass322.07
IUPAC Name2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol
SMILESOCCSc1ccc(Oc2ccc(SCCO)cc2)cc1
InChIInChI=1S/C16H18O3S2/c17-9-11-20-15-5-1-13(2-6-15)19-14-3-7-16(8-4-14)21-12-10-18/h1-8,17-18H,9-12H2
InChIKeyNRWFHZZLBRHELR-UHFFFAOYSA-N
XLogP3.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol?
The IUPAC name of 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol (CID 3090073) is 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol?
The canonical SMILES for 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol is OCCSc1ccc(Oc2ccc(SCCO)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol?
The InChIKey is NRWFHZZLBRHELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S2/c17-9-11-20-15-5-1-13(2-6-15)19-14-3-7-16(8-4-14)21-12-10-18/h1-8,17-18H,9-12H2.
What are the key properties of 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol?
2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol has a molecular weight of 322.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxyethylsulfanyl)phenoxy]phenyl]sulfanylethanol is sourced from PubChem (CID 3090073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).