1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol

C22H46O4S — CID 22141567

IUPAC1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCCCC(CC)COCC(O)CSCC(O)COCC(CC)CCCC
InChIInChI=1S/C22H46O4S/c1-5-9-11-19(7-3)13-25-15-21(23)17-27-18-22(24)16-26-14-20(8-4)12-10-6-2/h19-24H,5-18H2,1-4H3
InChIKeyKHBWOSLRVIYCJY-UHFFFAOYSA-N
MW406.67 g/mol
LogP4.91
Rot. Bonds20

About 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol

1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol (PubChem CID 22141567) has the molecular formula C22H46O4S and a molecular weight of 406.67 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol
PubChem CID22141567
Molecular FormulaC22H46O4S
Molecular Weight406.67 g/mol
Exact Mass406.31
IUPAC Name1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCCCC(CC)COCC(O)CSCC(O)COCC(CC)CCCC
InChIInChI=1S/C22H46O4S/c1-5-9-11-19(7-3)13-25-15-21(23)17-27-18-22(24)16-26-14-20(8-4)12-10-6-2/h19-24H,5-18H2,1-4H3
InChIKeyKHBWOSLRVIYCJY-UHFFFAOYSA-N
XLogP4.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol (CID 22141567) is 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol is CCCCC(CC)COCC(O)CSCC(O)COCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
The InChIKey is KHBWOSLRVIYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S/c1-5-9-11-19(7-3)13-25-15-21(23)17-27-18-22(24)16-26-14-20(8-4)12-10-6-2/h19-24H,5-18H2,1-4H3.
What are the key properties of 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol?
1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol has a molecular weight of 406.67 g/mol, XLogP of 4.91, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-[3-(2-ethylhexoxy)-2-hydroxypropyl]sulfanylpropan-2-ol is sourced from PubChem (CID 22141567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).