1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol

C18H30O6S2 — CID 23389602

IUPAC1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol
SMILESCOCCSCC(O)COc1cccc(OCC(O)CSCCOC)c1
InChIInChI=1S/C18H30O6S2/c1-21-6-8-25-13-15(19)11-23-17-4-3-5-18(10-17)24-12-16(20)14-26-9-7-22-2/h3-5,10,15-16,19-20H,6-9,11-14H2,1-2H3
InChIKeyGLNWUXPFPRYRIC-UHFFFAOYSA-N
MW406.57 g/mol
LogP1.93
Rot. Bonds16

About 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol

1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol (PubChem CID 23389602) has the molecular formula C18H30O6S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol
PubChem CID23389602
Molecular FormulaC18H30O6S2
Molecular Weight406.57 g/mol
Exact Mass406.15
IUPAC Name1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol
SMILESCOCCSCC(O)COc1cccc(OCC(O)CSCCOC)c1
InChIInChI=1S/C18H30O6S2/c1-21-6-8-25-13-15(19)11-23-17-4-3-5-18(10-17)24-12-16(20)14-26-9-7-22-2/h3-5,10,15-16,19-20H,6-9,11-14H2,1-2H3
InChIKeyGLNWUXPFPRYRIC-UHFFFAOYSA-N
XLogP1.93
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744
1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
CID 66113610
1-(3-chlorophenoxy)-4-methoxybutan-2-ol
CID 117236754
methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate
CID 164762983
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
1-(3-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43842271
1-(3-aminophenoxy)-3-(2-methoxyethoxy)propan-2-ol
CID 62269537
1-(2-methoxyethylsulfanyl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992328
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol?
The IUPAC name of 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol (CID 23389602) is 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol is COCCSCC(O)COc1cccc(OCC(O)CSCCOC)c1.
What is the InChIKey of 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol?
The InChIKey is GLNWUXPFPRYRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6S2/c1-21-6-8-25-13-15(19)11-23-17-4-3-5-18(10-17)24-12-16(20)14-26-9-7-22-2/h3-5,10,15-16,19-20H,6-9,11-14H2,1-2H3.
What are the key properties of 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol?
1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol has a molecular weight of 406.57 g/mol, XLogP of 1.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol is sourced from PubChem (CID 23389602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).