(1,1-dioxothian-4-yl)methanol

C6H12O3S — CID 25179255

IUPAC(1,1-dioxothian-4-yl)methanol
SMILESO=S1(=O)CCC(CO)CC1
InChIInChI=1S/C6H12O3S/c7-5-6-1-3-10(8,9)4-2-6/h6-7H,1-5H2
InChIKeyZWCOGBJQBIIEPG-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.20
Rot. Bonds1

About (1,1-dioxothian-4-yl)methanol

(1,1-dioxothian-4-yl)methanol (PubChem CID 25179255) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)methanol
PubChem CID25179255
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(1,1-dioxothian-4-yl)methanol
SMILESO=S1(=O)CCC(CO)CC1
InChIInChI=1S/C6H12O3S/c7-5-6-1-3-10(8,9)4-2-6/h6-7H,1-5H2
InChIKeyZWCOGBJQBIIEPG-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)methanol?
The IUPAC name of (1,1-dioxothian-4-yl)methanol (CID 25179255) is (1,1-dioxothian-4-yl)methanol.
What is the SMILES notation for (1,1-dioxothian-4-yl)methanol?
The canonical SMILES for (1,1-dioxothian-4-yl)methanol is O=S1(=O)CCC(CO)CC1.
What is the InChIKey of (1,1-dioxothian-4-yl)methanol?
The InChIKey is ZWCOGBJQBIIEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c7-5-6-1-3-10(8,9)4-2-6/h6-7H,1-5H2.
What are the key properties of (1,1-dioxothian-4-yl)methanol?
(1,1-dioxothian-4-yl)methanol has a molecular weight of 164.23 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)methanol is sourced from PubChem (CID 25179255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).