3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol

C14H30O4S — CID 58623596

IUPAC3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol
SMILESCCCCC(CC)COCC(O)CSCC(O)CO
InChIInChI=1S/C14H30O4S/c1-3-5-6-12(4-2)8-18-9-14(17)11-19-10-13(16)7-15/h12-17H,3-11H2,1-2H3
InChIKeyUWJBCYZTADNUBN-UHFFFAOYSA-N
MW294.46 g/mol
LogP1.67
Rot. Bonds13

About 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol

3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol (PubChem CID 58623596) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol
PubChem CID58623596
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol
SMILESCCCCC(CC)COCC(O)CSCC(O)CO
InChIInChI=1S/C14H30O4S/c1-3-5-6-12(4-2)8-18-9-14(17)11-19-10-13(16)7-15/h12-17H,3-11H2,1-2H3
InChIKeyUWJBCYZTADNUBN-UHFFFAOYSA-N
XLogP1.67
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol (CID 58623596) is 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol is CCCCC(CC)COCC(O)CSCC(O)CO.
What is the InChIKey of 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol?
The InChIKey is UWJBCYZTADNUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S/c1-3-5-6-12(4-2)8-18-9-14(17)11-19-10-13(16)7-15/h12-17H,3-11H2,1-2H3.
What are the key properties of 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol?
3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol has a molecular weight of 294.46 g/mol, XLogP of 1.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 58623596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).