(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol

C10H10F6S — CID 138650594

IUPAC(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C\C(=C/S)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6S/c1-3-4-5-7(6-17)8(2,9(11,12)13)10(14,15)16/h3-6,17H,1H2,2H3/b5-4-,7-6+
InChIKeyWSAQMMLNXXCIRA-SCFJQAPRSA-N
MW276.25 g/mol
LogP4.67
Rot. Bonds3

About (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol

(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol (PubChem CID 138650594) has the molecular formula C10H10F6S and a molecular weight of 276.25 g/mol. Its IUPAC name is (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol
PubChem CID138650594
Molecular FormulaC10H10F6S
Molecular Weight276.25 g/mol
Exact Mass276.04
IUPAC Name(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C\C(=C/S)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6S/c1-3-4-5-7(6-17)8(2,9(11,12)13)10(14,15)16/h3-6,17H,1H2,2H3/b5-4-,7-6+
InChIKeyWSAQMMLNXXCIRA-SCFJQAPRSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol?
The IUPAC name of (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol (CID 138650594) is (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol is C=C/C=C\C(=C/S)C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol?
The InChIKey is WSAQMMLNXXCIRA-SCFJQAPRSA-N. The full InChI is InChI=1S/C10H10F6S/c1-3-4-5-7(6-17)8(2,9(11,12)13)10(14,15)16/h3-6,17H,1H2,2H3/b5-4-,7-6+.
What are the key properties of (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol?
(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol has a molecular weight of 276.25 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 138650594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).