ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol

C20H26F6S — CID 143899339

IUPACethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.CC.CC
InChIInChI=1S/C16H14F6S.2C2H6/c1-3-12(10-9-11(2)23)14(15(17,18)19,16(20,21)22)13-7-5-4-6-8-13;2*1-2/h3-10,23H,2H2,1H3;2*1-2H3/b10-9-,12-3+;;
InChIKeyXAPNXNYLEAFIDP-DAMSXLNMSA-N
MW412.48 g/mol
LogP8.05
Rot. Bonds4

About ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol

ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol (PubChem CID 143899339) has the molecular formula C20H26F6S and a molecular weight of 412.48 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol
PubChem CID143899339
Molecular FormulaC20H26F6S
Molecular Weight412.48 g/mol
Exact Mass412.17
IUPAC Nameethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.CC.CC
InChIInChI=1S/C16H14F6S.2C2H6/c1-3-12(10-9-11(2)23)14(15(17,18)19,16(20,21)22)13-7-5-4-6-8-13;2*1-2/h3-10,23H,2H2,1H3;2*1-2H3/b10-9-,12-3+;;
InChIKeyXAPNXNYLEAFIDP-DAMSXLNMSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 58.05
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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Related Compounds

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[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
CID 126625678
ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol
CID 143899348
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(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
CID 89308104
ethane;bis(trifluoromethylbenzene)
CID 142912000
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CID 161105309
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
ethane;[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]benzene
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2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
(E)-5,5,5-trifluoro-2-phenylpent-3-en-2-ol
CID 169226625
1-dimethoxyphosphoryl-2,2,2-trifluoro-1-phenylethanol
CID 102046247

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol?
The IUPAC name of ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol (CID 143899339) is ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol.
What is the SMILES notation for ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol?
The canonical SMILES for ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol is C=C(S)/C=C\C(=C/C)C(c1ccccc1)(C(F)(F)F)C(F)(F)F.CC.CC.
What is the InChIKey of ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol?
The InChIKey is XAPNXNYLEAFIDP-DAMSXLNMSA-N. The full InChI is InChI=1S/C16H14F6S.2C2H6/c1-3-12(10-9-11(2)23)14(15(17,18)19,16(20,21)22)13-7-5-4-6-8-13;2*1-2/h3-10,23H,2H2,1H3;2*1-2H3/b10-9-,12-3+;;.
What are the key properties of ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol?
ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol has a molecular weight of 412.48 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol is sourced from PubChem (CID 143899339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).