ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol

C13H23F3OS — CID 143346265

IUPACethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol
SMILESC/C(O)=C/C(F)(F)F.C=C/C(=C\C)CSC.CC
InChIInChI=1S/C7H12S.C4H5F3O.C2H6/c1-4-7(5-2)6-8-3;1-3(8)2-4(5,6)7;1-2/h4-5H,1,6H2,2-3H3;2,8H,1H3;1-2H3/b7-5+;3-2-;
InChIKeyJAXQOYXPPGHROM-JXALRJSCSA-N
MW284.39 g/mol
LogP5.52
Rot. Bonds3

About ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol

ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol (PubChem CID 143346265) has the molecular formula C13H23F3OS and a molecular weight of 284.39 g/mol. Its IUPAC name is ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol.

Molecular Properties

Compound Nameethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol
PubChem CID143346265
Molecular FormulaC13H23F3OS
Molecular Weight284.39 g/mol
Exact Mass284.14
IUPAC Nameethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol
SMILESC/C(O)=C/C(F)(F)F.C=C/C(=C\C)CSC.CC
InChIInChI=1S/C7H12S.C4H5F3O.C2H6/c1-4-7(5-2)6-8-3;1-3(8)2-4(5,6)7;1-2/h4-5H,1,6H2,2-3H3;2,8H,1H3;1-2H3/b7-5+;3-2-;
InChIKeyJAXQOYXPPGHROM-JXALRJSCSA-N
XLogP5.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
(3E)-3-(bromomethyl)penta-1,3-diene;ethene
CID 145426536
3,3,3-trifluoro-1,1-bis(methylsulfanyl)prop-1-ene
CID 123444118
(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene
CID 144532054
ethane;ethene;(Z)-4-ethenylhex-4-enoic acid
CID 177225786
(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
CID 142226074
ethane;(2Z)-3-(trifluoromethyl)penta-2,4-dien-2-ol
CID 145372548
4-ethenylhexa-1,4-diene
CID 85441048
(E)-2-ethenylbut-2-en-1-amine
CID 142131613
(Z)-1,1,1,4-tetrafluoro-3-methylbut-2-ene
CID 166805463
1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene
CID 71376689

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol?
The IUPAC name of ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol (CID 143346265) is ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol.
What is the SMILES notation for ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol?
The canonical SMILES for ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol is C/C(O)=C/C(F)(F)F.C=C/C(=C\C)CSC.CC.
What is the InChIKey of ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol?
The InChIKey is JAXQOYXPPGHROM-JXALRJSCSA-N. The full InChI is InChI=1S/C7H12S.C4H5F3O.C2H6/c1-4-7(5-2)6-8-3;1-3(8)2-4(5,6)7;1-2/h4-5H,1,6H2,2-3H3;2,8H,1H3;1-2H3/b7-5+;3-2-;.
What are the key properties of ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol?
ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol has a molecular weight of 284.39 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-(methylsulfanylmethyl)penta-1,3-diene;(Z)-4,4,4-trifluorobut-2-en-2-ol is sourced from PubChem (CID 143346265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).