(4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol

C7H13FO3S — CID 105449903

IUPAC(4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol
SMILESCC1(CO)CS(=O)(=O)CCC1F
InChIInChI=1S/C7H13FO3S/c1-7(4-9)5-12(10,11)3-2-6(7)8/h6,9H,2-5H2,1H3
InChIKeyQKXOVSVKAZKLFN-UHFFFAOYSA-N
MW196.24 g/mol
LogP0.14
Rot. Bonds1

About (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol

(4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol (PubChem CID 105449903) has the molecular formula C7H13FO3S and a molecular weight of 196.24 g/mol. Its IUPAC name is (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol.

Molecular Properties

Compound Name(4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol
PubChem CID105449903
Molecular FormulaC7H13FO3S
Molecular Weight196.24 g/mol
Exact Mass196.06
IUPAC Name(4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol
SMILESCC1(CO)CS(=O)(=O)CCC1F
InChIInChI=1S/C7H13FO3S/c1-7(4-9)5-12(10,11)3-2-6(7)8/h6,9H,2-5H2,1H3
InChIKeyQKXOVSVKAZKLFN-UHFFFAOYSA-N
XLogP0.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol?
The IUPAC name of (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol (CID 105449903) is (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol.
What is the SMILES notation for (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol?
The canonical SMILES for (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol is CC1(CO)CS(=O)(=O)CCC1F.
What is the InChIKey of (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol?
The InChIKey is QKXOVSVKAZKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO3S/c1-7(4-9)5-12(10,11)3-2-6(7)8/h6,9H,2-5H2,1H3.
What are the key properties of (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol?
(4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol has a molecular weight of 196.24 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methyl-1,1-dioxothian-3-yl)methanol is sourced from PubChem (CID 105449903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).