1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione

C26H25ClFNO2S2 — CID 161266901

IUPAC1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione
SMILESCc1ccc(Cl)cc1CC(=S)Cc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1
InChIInChI=1S/C26H25ClFNO2S2/c1-17-3-8-22(27)14-21(17)16-24(32)13-19-5-10-25(11-6-19)33(30,31)29-18(2)4-7-20-15-23(28)9-12-26(20)29/h3,5-6,8-12,14-15,18H,4,7,13,16H2,1-2H3
InChIKeyVDHOLHAEUCTFGC-UHFFFAOYSA-N
MW502.08 g/mol
LogP6.47
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione

1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione (PubChem CID 161266901) has the molecular formula C26H25ClFNO2S2 and a molecular weight of 502.08 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione
PubChem CID161266901
Molecular FormulaC26H25ClFNO2S2
Molecular Weight502.08 g/mol
Exact Mass501.10
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione
SMILESCc1ccc(Cl)cc1CC(=S)Cc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1
InChIInChI=1S/C26H25ClFNO2S2/c1-17-3-8-22(27)14-21(17)16-24(32)13-19-5-10-25(11-6-19)33(30,31)29-18(2)4-7-20-15-23(28)9-12-26(20)29/h3,5-6,8-12,14-15,18H,4,7,13,16H2,1-2H3
InChIKeyVDHOLHAEUCTFGC-UHFFFAOYSA-N
XLogP6.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione (CID 161266901) is 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione is Cc1ccc(Cl)cc1CC(=S)Cc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione?
The InChIKey is VDHOLHAEUCTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO2S2/c1-17-3-8-22(27)14-21(17)16-24(32)13-19-5-10-25(11-6-19)33(30,31)29-18(2)4-7-20-15-23(28)9-12-26(20)29/h3,5-6,8-12,14-15,18H,4,7,13,16H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione?
1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione has a molecular weight of 502.08 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]propane-2-thione is sourced from PubChem (CID 161266901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).