2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane

C10H13F3S2 — CID 101474279

IUPAC2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane
SMILESC=C(C)CC(=C1SCCCS1)C(F)(F)F
InChIInChI=1S/C10H13F3S2/c1-7(2)6-8(10(11,12)13)9-14-4-3-5-15-9/h1,3-6H2,2H3
InChIKeyCUBDKUCYDIWDMF-UHFFFAOYSA-N
MW254.34 g/mol
LogP4.60
Rot. Bonds2

About 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane

2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane (PubChem CID 101474279) has the molecular formula C10H13F3S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane
PubChem CID101474279
Molecular FormulaC10H13F3S2
Molecular Weight254.34 g/mol
Exact Mass254.04
IUPAC Name2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane
SMILESC=C(C)CC(=C1SCCCS1)C(F)(F)F
InChIInChI=1S/C10H13F3S2/c1-7(2)6-8(10(11,12)13)9-14-4-3-5-15-9/h1,3-6H2,2H3
InChIKeyCUBDKUCYDIWDMF-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane?
The IUPAC name of 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane (CID 101474279) is 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane.
What is the SMILES notation for 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane?
The canonical SMILES for 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane is C=C(C)CC(=C1SCCCS1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane?
The InChIKey is CUBDKUCYDIWDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3S2/c1-7(2)6-8(10(11,12)13)9-14-4-3-5-15-9/h1,3-6H2,2H3.
What are the key properties of 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane?
2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane has a molecular weight of 254.34 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-4-methylpent-4-en-2-ylidene)-1,3-dithiane is sourced from PubChem (CID 101474279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).