(1,1-dioxothian-3-yl)methanol

C6H12O3S — CID 51000341

IUPAC(1,1-dioxothian-3-yl)methanol
SMILESO=S1(=O)CCCC(CO)C1
InChIInChI=1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2
InChIKeyMSVZGMLAPLYHOQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.20
Rot. Bonds1

About (1,1-dioxothian-3-yl)methanol

(1,1-dioxothian-3-yl)methanol (PubChem CID 51000341) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (1,1-dioxothian-3-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxothian-3-yl)methanol
PubChem CID51000341
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(1,1-dioxothian-3-yl)methanol
SMILESO=S1(=O)CCCC(CO)C1
InChIInChI=1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2
InChIKeyMSVZGMLAPLYHOQ-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-3-yl)methanol?
The IUPAC name of (1,1-dioxothian-3-yl)methanol (CID 51000341) is (1,1-dioxothian-3-yl)methanol.
What is the SMILES notation for (1,1-dioxothian-3-yl)methanol?
The canonical SMILES for (1,1-dioxothian-3-yl)methanol is O=S1(=O)CCCC(CO)C1.
What is the InChIKey of (1,1-dioxothian-3-yl)methanol?
The InChIKey is MSVZGMLAPLYHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2.
What are the key properties of (1,1-dioxothian-3-yl)methanol?
(1,1-dioxothian-3-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-3-yl)methanol is sourced from PubChem (CID 51000341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).