3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol

C12H26O6S2 — CID 130376503

IUPAC3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol
SMILESCOCCOCC(CSCC(O)CO)SCC(O)CO
InChIInChI=1S/C12H26O6S2/c1-17-2-3-18-6-12(20-8-11(16)5-14)9-19-7-10(15)4-13/h10-16H,2-9H2,1H3
InChIKeyCIQUGZSMFLUTHV-UHFFFAOYSA-N
MW330.47 g/mol
LogP-0.81
Rot. Bonds14

About 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol

3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol (PubChem CID 130376503) has the molecular formula C12H26O6S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol
PubChem CID130376503
Molecular FormulaC12H26O6S2
Molecular Weight330.47 g/mol
Exact Mass330.12
IUPAC Name3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol
SMILESCOCCOCC(CSCC(O)CO)SCC(O)CO
InChIInChI=1S/C12H26O6S2/c1-17-2-3-18-6-12(20-8-11(16)5-14)9-19-7-10(15)4-13/h10-16H,2-9H2,1H3
InChIKeyCIQUGZSMFLUTHV-UHFFFAOYSA-N
XLogP-0.81
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[2-[2-[3-(2,2-dihydroxyethylsulfanyl)-2-(2,3-dihydroxypropylsulfanyl)propoxy]ethylsulfanyl]-3-(2-methoxyethoxy)propyl]sulfanylethoxy]-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
CID 130376509
3-[2-(2-methoxyethoxy)ethylsulfanyl]propane-1,2-diol
CID 79682128
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1,2-diol
CID 88556608
1-methoxy-2-(2-methoxyethoxy)ethane;propane-1,2,3-triol
CID 162081767
1-(2-amino-2-methylpropyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106990993
3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
CID 177455038
1-(2-methoxyethoxy)butan-2-ol
CID 20514540
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
1-[1,3-bis(2-methoxyethoxy)propan-2-yloxy]-3-(2-methoxyethoxy)propan-2-ol
CID 132556170
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethane-1,1-diol
CID 87208063
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
1-methoxy-3-(2-methylpropylsulfanyl)propan-2-ol
CID 63928593

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol (CID 130376503) is 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol is COCCOCC(CSCC(O)CO)SCC(O)CO.
What is the InChIKey of 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol?
The InChIKey is CIQUGZSMFLUTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S2/c1-17-2-3-18-6-12(20-8-11(16)5-14)9-19-7-10(15)4-13/h10-16H,2-9H2,1H3.
What are the key properties of 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol?
3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol has a molecular weight of 330.47 g/mol, XLogP of -0.81, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydroxypropylsulfanyl)-3-(2-methoxyethoxy)propyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 130376503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).