(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol

C28H23NO2S2 — CID 89151753

IUPAC(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol
SMILESCc1ccc(S(=O)(=O)C(S)=C2c3ccccc3N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H23NO2S2/c1-20-15-17-22(18-16-20)33(30,31)28(32)27-23-11-5-7-13-25(23)29(19-21-9-3-2-4-10-21)26-14-8-6-12-24(26)27/h2-18,32H,19H2,1H3
InChIKeyXPHZCJLKAKDXEF-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.77
Rot. Bonds4

About (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol

(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol (PubChem CID 89151753) has the molecular formula C28H23NO2S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol.

Molecular Properties

Compound Name(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol
PubChem CID89151753
Molecular FormulaC28H23NO2S2
Molecular Weight469.63 g/mol
Exact Mass469.12
IUPAC Name(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol
SMILESCc1ccc(S(=O)(=O)C(S)=C2c3ccccc3N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H23NO2S2/c1-20-15-17-22(18-16-20)33(30,31)28(32)27-23-11-5-7-13-25(23)29(19-21-9-3-2-4-10-21)26-14-8-6-12-24(26)27/h2-18,32H,19H2,1H3
InChIKeyXPHZCJLKAKDXEF-UHFFFAOYSA-N
XLogP6.77
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.77
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 (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol?
The IUPAC name of (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol (CID 89151753) is (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol.
What is the SMILES notation for (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol?
The canonical SMILES for (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol is Cc1ccc(S(=O)(=O)C(S)=C2c3ccccc3N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol?
The InChIKey is XPHZCJLKAKDXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO2S2/c1-20-15-17-22(18-16-20)33(30,31)28(32)27-23-11-5-7-13-25(23)29(19-21-9-3-2-4-10-21)26-14-8-6-12-24(26)27/h2-18,32H,19H2,1H3.
What are the key properties of (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol?
(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol has a molecular weight of 469.63 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol is sourced from PubChem (CID 89151753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).