2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene

C18H24O3S — CID 67924780

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene
SMILESCCC(CO)(CO)CO.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C6H14O3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-6(3-7,4-8)5-9/h1-10H;7-9H,2-5H2,1H3
InChIKeyCGFGUIZBSGTKTM-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.20
Rot. Bonds6

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene (PubChem CID 67924780) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene
PubChem CID67924780
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene
SMILESCCC(CO)(CO)CO.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C6H14O3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-6(3-7,4-8)5-9/h1-10H;7-9H,2-5H2,1H3
InChIKeyCGFGUIZBSGTKTM-UHFFFAOYSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene (CID 67924780) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene is CCC(CO)(CO)CO.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene?
The InChIKey is CGFGUIZBSGTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C6H14O3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-6(3-7,4-8)5-9/h1-10H;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene has a molecular weight of 320.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenylsulfanylbenzene is sourced from PubChem (CID 67924780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).