1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol

C10H17F3OS2 — CID 115386461

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESCCC1SCCSC1C(O)CCC(F)(F)F
InChIInChI=1S/C10H17F3OS2/c1-2-8-9(16-6-5-15-8)7(14)3-4-10(11,12)13/h7-9,14H,2-6H2,1H3
InChIKeyGRPGCCUPJUXXBG-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.32
Rot. Bonds4

About 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol

1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol (PubChem CID 115386461) has the molecular formula C10H17F3OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
PubChem CID115386461
Molecular FormulaC10H17F3OS2
Molecular Weight274.37 g/mol
Exact Mass274.07
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESCCC1SCCSC1C(O)CCC(F)(F)F
InChIInChI=1S/C10H17F3OS2/c1-2-8-9(16-6-5-15-8)7(14)3-4-10(11,12)13/h7-9,14H,2-6H2,1H3
InChIKeyGRPGCCUPJUXXBG-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol with MolForge

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517599
1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol
CID 107893015
1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 115386540
1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82877907
2-(2,4-dichlorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanol
CID 115386317
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
1-(3-ethyl-1,4-dithian-2-yl)-2-(5-ethyl-2-pyridinyl)ethanol
CID 115386529
(3-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 113299467
(3-ethyl-1,4-dithian-2-yl)-thiophen-3-ylmethanol
CID 115386492
(2-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 113299423
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593
2-cyclopropyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387594

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol (CID 115386461) is 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol is CCC1SCCSC1C(O)CCC(F)(F)F.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is GRPGCCUPJUXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3OS2/c1-2-8-9(16-6-5-15-8)7(14)3-4-10(11,12)13/h7-9,14H,2-6H2,1H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol?
1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 274.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 115386461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).