1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene

C16H15FS3 — CID 74936953

IUPAC1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene
SMILESFc1ccc(CSSSCC=Cc2ccccc2)cc1
InChIInChI=1S/C16H15FS3/c17-16-10-8-15(9-11-16)13-19-20-18-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyPHIHRLLRCKUUNK-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.07
Rot. Bonds7

About 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene

1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene (PubChem CID 74936953) has the molecular formula C16H15FS3 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene
PubChem CID74936953
Molecular FormulaC16H15FS3
Molecular Weight322.50 g/mol
Exact Mass322.03
IUPAC Name1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene
SMILESFc1ccc(CSSSCC=Cc2ccccc2)cc1
InChIInChI=1S/C16H15FS3/c17-16-10-8-15(9-11-16)13-19-20-18-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2
InChIKeyPHIHRLLRCKUUNK-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-phenylprop-2-enyltrisulfanyl)methyl]thiophene
CID 76653554
3-[(3-phenylprop-2-enyltrisulfanyl)methyl]pyridazine
CID 76653563
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
4-(3-phenylprop-2-enylsulfanylmethyl)phenol
CID 67683497
(E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17292721
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
3-(disulfanyl)prop-1-enylbenzene
CID 173164677
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249
1-fluoro-4-[(E)-3-phenylmethoxyprop-1-enyl]benzene
CID 11579619
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene?
The IUPAC name of 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene (CID 74936953) is 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene?
The canonical SMILES for 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene is Fc1ccc(CSSSCC=Cc2ccccc2)cc1.
What is the InChIKey of 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene?
The InChIKey is PHIHRLLRCKUUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FS3/c17-16-10-8-15(9-11-16)13-19-20-18-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2.
What are the key properties of 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene?
1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene has a molecular weight of 322.50 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(3-phenylprop-2-enyltrisulfanyl)methyl]benzene is sourced from PubChem (CID 74936953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).