(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol

C26H24ClNO2S2 — CID 87613568

IUPAC(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol
SMILESCC(C)(c1cc(-c2cccc(C(S)c3ccccc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H24ClNO2S2/c1-26(2,32(3,29)30)20-15-18-10-7-13-28-24(18)22(16-20)17-8-6-9-19(14-17)25(31)21-11-4-5-12-23(21)27/h4-16,25,31H,1-3H3
InChIKeyGVMNZDHJGUEOPP-UHFFFAOYSA-N
MW482.07 g/mol
LogP6.85
Rot. Bonds5

About (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol

(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol (PubChem CID 87613568) has the molecular formula C26H24ClNO2S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol.

Molecular Properties

Compound Name(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol
PubChem CID87613568
Molecular FormulaC26H24ClNO2S2
Molecular Weight482.07 g/mol
Exact Mass481.09
IUPAC Name(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol
SMILESCC(C)(c1cc(-c2cccc(C(S)c3ccccc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H24ClNO2S2/c1-26(2,32(3,29)30)20-15-18-10-7-13-28-24(18)22(16-20)17-8-6-9-19(14-17)25(31)21-11-4-5-12-23(21)27/h4-16,25,31H,1-3H3
InChIKeyGVMNZDHJGUEOPP-UHFFFAOYSA-N
XLogP6.85
TPSA47.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol?
The IUPAC name of (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol (CID 87613568) is (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol.
What is the SMILES notation for (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol?
The canonical SMILES for (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol is CC(C)(c1cc(-c2cccc(C(S)c3ccccc3Cl)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol?
The InChIKey is GVMNZDHJGUEOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO2S2/c1-26(2,32(3,29)30)20-15-18-10-7-13-28-24(18)22(16-20)17-8-6-9-19(14-17)25(31)21-11-4-5-12-23(21)27/h4-16,25,31H,1-3H3.
What are the key properties of (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol?
(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol has a molecular weight of 482.07 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol is sourced from PubChem (CID 87613568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).