2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol

C9H18O2S2 — CID 88712022

IUPAC2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol
SMILESCC(C)C1(C(C)C)SC(O)C(O)S1
InChIInChI=1S/C9H18O2S2/c1-5(2)9(6(3)4)12-7(10)8(11)13-9/h5-8,10-11H,1-4H3
InChIKeyRCKPCUZPDTUBRK-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.11
Rot. Bonds2

About 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol

2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol (PubChem CID 88712022) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol.

Molecular Properties

Compound Name2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol
PubChem CID88712022
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol
SMILESCC(C)C1(C(C)C)SC(O)C(O)S1
InChIInChI=1S/C9H18O2S2/c1-5(2)9(6(3)4)12-7(10)8(11)13-9/h5-8,10-11H,1-4H3
InChIKeyRCKPCUZPDTUBRK-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol?
The IUPAC name of 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol (CID 88712022) is 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol.
What is the SMILES notation for 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol?
The canonical SMILES for 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol is CC(C)C1(C(C)C)SC(O)C(O)S1.
What is the InChIKey of 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol?
The InChIKey is RCKPCUZPDTUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-5(2)9(6(3)4)12-7(10)8(11)13-9/h5-8,10-11H,1-4H3.
What are the key properties of 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol?
2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol has a molecular weight of 222.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)-1,3-dithiolane-4,5-diol is sourced from PubChem (CID 88712022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).