3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol

C9H18O4S — CID 70880102

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol
SMILESCC1(C)OCC(CSCC(O)CO)O1
InChIInChI=1S/C9H18O4S/c1-9(2)12-4-8(13-9)6-14-5-7(11)3-10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyQVYCCDPGBFENJI-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.22
Rot. Bonds5

About 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 70880102) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol
PubChem CID70880102
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol
SMILESCC1(C)OCC(CSCC(O)CO)O1
InChIInChI=1S/C9H18O4S/c1-9(2)12-4-8(13-9)6-14-5-7(11)3-10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyQVYCCDPGBFENJI-UHFFFAOYSA-N
XLogP0.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol (CID 70880102) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol is CC1(C)OCC(CSCC(O)CO)O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is QVYCCDPGBFENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(2)12-4-8(13-9)6-14-5-7(11)3-10/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 222.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 70880102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).