2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane

C7H11F3S2 — CID 14338620

IUPAC2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane
SMILESCC(C1SCCCS1)C(F)(F)F
InChIInChI=1S/C7H11F3S2/c1-5(7(8,9)10)6-11-3-2-4-12-6/h5-6H,2-4H2,1H3
InChIKeyDVCZYRZYDRTPFQ-UHFFFAOYSA-N
MW216.29 g/mol
LogP3.38
Rot. Bonds1

About 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane

2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane (PubChem CID 14338620) has the molecular formula C7H11F3S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane
PubChem CID14338620
Molecular FormulaC7H11F3S2
Molecular Weight216.29 g/mol
Exact Mass216.03
IUPAC Name2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane
SMILESCC(C1SCCCS1)C(F)(F)F
InChIInChI=1S/C7H11F3S2/c1-5(7(8,9)10)6-11-3-2-4-12-6/h5-6H,2-4H2,1H3
InChIKeyDVCZYRZYDRTPFQ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane (CID 14338620) is 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane is CC(C1SCCCS1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane?
The InChIKey is DVCZYRZYDRTPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3S2/c1-5(7(8,9)10)6-11-3-2-4-12-6/h5-6H,2-4H2,1H3.
What are the key properties of 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane?
2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane has a molecular weight of 216.29 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yl)-1,3-dithiane is sourced from PubChem (CID 14338620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).