2-(1,1-dioxothian-4-yl)ethanol

C7H14O3S — CID 69067958

IUPAC2-(1,1-dioxothian-4-yl)ethanol
SMILESO=S1(=O)CCC(CCO)CC1
InChIInChI=1S/C7H14O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h7-8H,1-6H2
InChIKeySWHAOWAKIVQQGC-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.19
Rot. Bonds2

About 2-(1,1-dioxothian-4-yl)ethanol

2-(1,1-dioxothian-4-yl)ethanol (PubChem CID 69067958) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)ethanol.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)ethanol
PubChem CID69067958
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(1,1-dioxothian-4-yl)ethanol
SMILESO=S1(=O)CCC(CCO)CC1
InChIInChI=1S/C7H14O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h7-8H,1-6H2
InChIKeySWHAOWAKIVQQGC-UHFFFAOYSA-N
XLogP0.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)ethanol?
The IUPAC name of 2-(1,1-dioxothian-4-yl)ethanol (CID 69067958) is 2-(1,1-dioxothian-4-yl)ethanol.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)ethanol?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)ethanol is O=S1(=O)CCC(CCO)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)ethanol?
The InChIKey is SWHAOWAKIVQQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h7-8H,1-6H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)ethanol?
2-(1,1-dioxothian-4-yl)ethanol has a molecular weight of 178.25 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)ethanol is sourced from PubChem (CID 69067958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).