1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol

C8H13F3OS2 — CID 79972842

IUPAC1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESOC(CCC(F)(F)F)C1CSCCS1
InChIInChI=1S/C8H13F3OS2/c9-8(10,11)2-1-6(12)7-5-13-3-4-14-7/h6-7,12H,1-5H2
InChIKeyMVNBRHIUBJMYRN-UHFFFAOYSA-N
MW246.32 g/mol
LogP2.54
Rot. Bonds3

About 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol

1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol (PubChem CID 79972842) has the molecular formula C8H13F3OS2 and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
PubChem CID79972842
Molecular FormulaC8H13F3OS2
Molecular Weight246.32 g/mol
Exact Mass246.04
IUPAC Name1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESOC(CCC(F)(F)F)C1CSCCS1
InChIInChI=1S/C8H13F3OS2/c9-8(10,11)2-1-6(12)7-5-13-3-4-14-7/h6-7,12H,1-5H2
InChIKeyMVNBRHIUBJMYRN-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol (CID 79972842) is 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol is OC(CCC(F)(F)F)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is MVNBRHIUBJMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS2/c9-8(10,11)2-1-6(12)7-5-13-3-4-14-7/h6-7,12H,1-5H2.
What are the key properties of 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 246.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 79972842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).