(3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol

C12H13FS — CID 126611428

IUPAC(3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol
SMILESC=C/C(=C(/S)CC)c1ccc(F)cc1
InChIInChI=1S/C12H13FS/c1-3-11(12(14)4-2)9-5-7-10(13)8-6-9/h3,5-8,14H,1,4H2,2H3/b12-11-
InChIKeyOQDCZEJTOFQJDU-QXMHVHEDSA-N
MW208.30 g/mol
LogP4.06
Rot. Bonds3

About (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol

(3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol (PubChem CID 126611428) has the molecular formula C12H13FS and a molecular weight of 208.30 g/mol. Its IUPAC name is (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol.

Molecular Properties

Compound Name(3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol
PubChem CID126611428
Molecular FormulaC12H13FS
Molecular Weight208.30 g/mol
Exact Mass208.07
IUPAC Name(3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol
SMILESC=C/C(=C(/S)CC)c1ccc(F)cc1
InChIInChI=1S/C12H13FS/c1-3-11(12(14)4-2)9-5-7-10(13)8-6-9/h3,5-8,14H,1,4H2,2H3/b12-11-
InChIKeyOQDCZEJTOFQJDU-QXMHVHEDSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 54.06
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 (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol?
The IUPAC name of (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol (CID 126611428) is (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol.
What is the SMILES notation for (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol?
The canonical SMILES for (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol is C=C/C(=C(/S)CC)c1ccc(F)cc1.
What is the InChIKey of (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol?
The InChIKey is OQDCZEJTOFQJDU-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H13FS/c1-3-11(12(14)4-2)9-5-7-10(13)8-6-9/h3,5-8,14H,1,4H2,2H3/b12-11-.
What are the key properties of (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol?
(3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol has a molecular weight of 208.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(4-fluorophenyl)hexa-3,5-diene-3-thiol is sourced from PubChem (CID 126611428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).