1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol

C26H38O2S — CID 54126533

IUPAC1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol
SMILESCCC(O)CC(SC(CC(O)CC)c1cc(C)ccc1C)c1cc(C)ccc1C
InChIInChI=1S/C26H38O2S/c1-7-21(27)15-25(23-13-17(3)9-11-19(23)5)29-26(16-22(28)8-2)24-14-18(4)10-12-20(24)6/h9-14,21-22,25-28H,7-8,15-16H2,1-6H3
InChIKeyNRIOGEQOCNJOKU-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.76
Rot. Bonds10

About 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol

1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol (PubChem CID 54126533) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol
PubChem CID54126533
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol
SMILESCCC(O)CC(SC(CC(O)CC)c1cc(C)ccc1C)c1cc(C)ccc1C
InChIInChI=1S/C26H38O2S/c1-7-21(27)15-25(23-13-17(3)9-11-19(23)5)29-26(16-22(28)8-2)24-14-18(4)10-12-20(24)6/h9-14,21-22,25-28H,7-8,15-16H2,1-6H3
InChIKeyNRIOGEQOCNJOKU-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol?
The IUPAC name of 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol (CID 54126533) is 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol?
The canonical SMILES for 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol is CCC(O)CC(SC(CC(O)CC)c1cc(C)ccc1C)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol?
The InChIKey is NRIOGEQOCNJOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c1-7-21(27)15-25(23-13-17(3)9-11-19(23)5)29-26(16-22(28)8-2)24-14-18(4)10-12-20(24)6/h9-14,21-22,25-28H,7-8,15-16H2,1-6H3.
What are the key properties of 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol?
1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol has a molecular weight of 414.66 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol is sourced from PubChem (CID 54126533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).