3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol

C8H14F2O3S — CID 105485476

IUPAC3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol
SMILESO=S1(=O)CCCC(CC(F)(F)CO)C1
InChIInChI=1S/C8H14F2O3S/c9-8(10,6-11)4-7-2-1-3-14(12,13)5-7/h7,11H,1-6H2
InChIKeyHGPNFOCXKNHHKY-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.83
Rot. Bonds3

About 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol

3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol (PubChem CID 105485476) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol
PubChem CID105485476
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol
SMILESO=S1(=O)CCCC(CC(F)(F)CO)C1
InChIInChI=1S/C8H14F2O3S/c9-8(10,6-11)4-7-2-1-3-14(12,13)5-7/h7,11H,1-6H2
InChIKeyHGPNFOCXKNHHKY-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol (CID 105485476) is 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol is O=S1(=O)CCCC(CC(F)(F)CO)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol?
The InChIKey is HGPNFOCXKNHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c9-8(10,6-11)4-7-2-1-3-14(12,13)5-7/h7,11H,1-6H2.
What are the key properties of 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol?
3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol has a molecular weight of 228.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 105485476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).