(3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol

C7H9FS — CID 170571965

IUPAC(3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol
SMILESC=C/C(F)=C(/S)C(=C)C
InChIInChI=1S/C7H9FS/c1-4-6(8)7(9)5(2)3/h4,9H,1-2H2,3H3/b7-6-
InChIKeyLZXPGUKEYPJOGG-SREVYHEPSA-N
MW144.21 g/mol
LogP2.86
Rot. Bonds2

About (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol

(3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol (PubChem CID 170571965) has the molecular formula C7H9FS and a molecular weight of 144.21 g/mol. Its IUPAC name is (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol
PubChem CID170571965
Molecular FormulaC7H9FS
Molecular Weight144.21 g/mol
Exact Mass144.04
IUPAC Name(3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol
SMILESC=C/C(F)=C(/S)C(=C)C
InChIInChI=1S/C7H9FS/c1-4-6(8)7(9)5(2)3/h4,9H,1-2H2,3H3/b7-6-
InChIKeyLZXPGUKEYPJOGG-SREVYHEPSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.86
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

2,4-Dimethylpenta-1,3-diene-3-thiol
CID 15062136
(3E)-5-fluoro-2-methylpenta-1,3-diene
CID 54095887
(2Z,4Z)-1-fluoro-4-methylhexa-2,4-diene
CID 88236725
(4-Fluorocyclohexa-1,5-dien-1-yl)methanethiol
CID 88562313
(1E,3Z)-1-fluoro-5-methylhexa-1,3,5-triene
CID 88582750
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
(3Z)-2-fluoro-5-methylhexa-1,3,5-triene
CID 88994117
(2Z,4Z)-1-fluoro-3-methylhexa-2,4-diene
CID 89330991
3-Fluoro-2-methylhexa-1,3,5-triene
CID 91053893
1-Fluoro-4-methylhexa-2,4-diene
CID 91344974
4-Fluoro-3-methylidenehexa-1,4-diene
CID 123450027
2-Ethenylidene-4,6-difluorohepta-3,5-diene-1-thiol
CID 123538472

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol?
The IUPAC name of (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol (CID 170571965) is (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol.
What is the SMILES notation for (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol?
The canonical SMILES for (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol is C=C/C(F)=C(/S)C(=C)C.
What is the InChIKey of (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol?
The InChIKey is LZXPGUKEYPJOGG-SREVYHEPSA-N. The full InChI is InChI=1S/C7H9FS/c1-4-6(8)7(9)5(2)3/h4,9H,1-2H2,3H3/b7-6-.
What are the key properties of (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol?
(3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol has a molecular weight of 144.21 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-fluoro-2-methylhexa-1,3,5-triene-3-thiol is sourced from PubChem (CID 170571965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).