5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran

C14H21FS — CID 91181752

IUPAC5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
SMILESC/C=C\C(CC)=S1(C)=C(F)C=CC(CC)=C1
InChIInChI=1S/C14H21FS/c1-5-8-13(7-3)16(4)11-12(6-2)9-10-14(16)15/h5,8-11H,6-7H2,1-4H3/b8-5-
InChIKeyJSBTYIGHPGSNIM-YVMONPNESA-N
MW240.39 g/mol
LogP4.54
Rot. Bonds3

About 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran

5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran (PubChem CID 91181752) has the molecular formula C14H21FS and a molecular weight of 240.39 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran.

Molecular Properties

Compound Name5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
PubChem CID91181752
Molecular FormulaC14H21FS
Molecular Weight240.39 g/mol
Exact Mass240.13
IUPAC Name5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
SMILESC/C=C\C(CC)=S1(C)=C(F)C=CC(CC)=C1
InChIInChI=1S/C14H21FS/c1-5-8-13(7-3)16(4)11-12(6-2)9-10-14(16)15/h5,8-11H,6-7H2,1-4H3/b8-5-
InChIKeyJSBTYIGHPGSNIM-YVMONPNESA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-Fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione
CID 19987004
4-Butyl-1-(trifluoromethyl)thiopyran
CID 57052384
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
4-Fluorocyclohexa-1,5-diene-1-carbothialdehyde
CID 89330132
10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
(3E)-6-fluoro-3-methylhepta-3,5-dienethial
CID 123390603
5-Fluorohexa-1,3-dienyl(trimethyl)-lambda4-sulfane
CID 123645797
(3Z,5Z,7Z,9Z)-2,9,10-trifluoro-5-(fluoromethylidene)-3,8-dimethyl-7-[(E)-2-methylsulfanylethenyl]undeca-1,3,7,9-tetraene
CID 138511414
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
3-(5-Fluorocyclohexa-1,5-dien-1-yl)thiopyran
CID 142854089
ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
CID 143345614
1-Fluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 153601051

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran?
The IUPAC name of 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran (CID 91181752) is 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran.
What is the SMILES notation for 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran?
The canonical SMILES for 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran is C/C=C\C(CC)=S1(C)=C(F)C=CC(CC)=C1.
What is the InChIKey of 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran?
The InChIKey is JSBTYIGHPGSNIM-YVMONPNESA-N. The full InChI is InChI=1S/C14H21FS/c1-5-8-13(7-3)16(4)11-12(6-2)9-10-14(16)15/h5,8-11H,6-7H2,1-4H3/b8-5-.
What are the key properties of 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran?
5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran has a molecular weight of 240.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran is sourced from PubChem (CID 91181752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).