1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione

C21H21F3S — CID 154256554

IUPAC1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
SMILESCCCCCCc1ccc(C(=S)C=Cc2cc(F)cc(F)c2F)cc1
InChIInChI=1S/C21H21F3S/c1-2-3-4-5-6-15-7-9-16(10-8-15)20(25)12-11-17-13-18(22)14-19(23)21(17)24/h7-14H,2-6H2,1H3
InChIKeyOFJUBYFRFBZTAI-UHFFFAOYSA-N
MW362.46 g/mol
LogP6.66
Rot. Bonds8

About 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione

1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione (PubChem CID 154256554) has the molecular formula C21H21F3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
PubChem CID154256554
Molecular FormulaC21H21F3S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
SMILESCCCCCCc1ccc(C(=S)C=Cc2cc(F)cc(F)c2F)cc1
InChIInChI=1S/C21H21F3S/c1-2-3-4-5-6-15-7-9-16(10-8-15)20(25)12-11-17-13-18(22)14-19(23)21(17)24/h7-14H,2-6H2,1H3
InChIKeyOFJUBYFRFBZTAI-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620581
1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
CID 88620573
1-ethenyl-4-pentylbenzene;1,2,3,5-tetrafluorobenzene
CID 90876868
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
1-(4-pentylphenyl)ethanethione
CID 145379251
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione?
The IUPAC name of 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione (CID 154256554) is 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione.
What is the SMILES notation for 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione?
The canonical SMILES for 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione is CCCCCCc1ccc(C(=S)C=Cc2cc(F)cc(F)c2F)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione?
The InChIKey is OFJUBYFRFBZTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3S/c1-2-3-4-5-6-15-7-9-16(10-8-15)20(25)12-11-17-13-18(22)14-19(23)21(17)24/h7-14H,2-6H2,1H3.
What are the key properties of 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione?
1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione has a molecular weight of 362.46 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione is sourced from PubChem (CID 154256554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).