3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol

C18H30O8S2 — CID 168796555

IUPAC3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
SMILESOCC(O)CSCC(O)COc1cccc(OCC(O)CSCC(O)CO)c1
InChIInChI=1S/C18H30O8S2/c19-5-13(21)9-27-11-15(23)7-25-17-2-1-3-18(4-17)26-8-16(24)12-28-10-14(22)6-20/h1-4,13-16,19-24H,5-12H2
InChIKeyDANSORVMHATTSI-UHFFFAOYSA-N
MW438.56 g/mol
LogP-0.66
Rot. Bonds16

About 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol

3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol (PubChem CID 168796555) has the molecular formula C18H30O8S2 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
PubChem CID168796555
Molecular FormulaC18H30O8S2
Molecular Weight438.56 g/mol
Exact Mass438.14
IUPAC Name3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
SMILESOCC(O)CSCC(O)COc1cccc(OCC(O)CSCC(O)CO)c1
InChIInChI=1S/C18H30O8S2/c19-5-13(21)9-27-11-15(23)7-25-17-2-1-3-18(4-17)26-8-16(24)12-28-10-14(22)6-20/h1-4,13-16,19-24H,5-12H2
InChIKeyDANSORVMHATTSI-UHFFFAOYSA-N
XLogP-0.66
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol with MolForge

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Related Compounds

3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol
CID 23389602
methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate
CID 164762983
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
CID 66113610
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol (CID 168796555) is 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol is OCC(O)CSCC(O)COc1cccc(OCC(O)CSCC(O)CO)c1.
What is the InChIKey of 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol?
The InChIKey is DANSORVMHATTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8S2/c19-5-13(21)9-27-11-15(23)7-25-17-2-1-3-18(4-17)26-8-16(24)12-28-10-14(22)6-20/h1-4,13-16,19-24H,5-12H2.
What are the key properties of 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol?
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol has a molecular weight of 438.56 g/mol, XLogP of -0.66, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 168796555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).