(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione

C20H16ClOPS — CID 54557608

IUPAC(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione
SMILESCc1cccc(Cl)c1C(=S)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClOPS/c1-15-9-8-14-18(21)19(15)20(24)23(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-14H,1H3
InChIKeyZOGNFLKGKSZIRL-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.34
Rot. Bonds4

About (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione

(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione (PubChem CID 54557608) has the molecular formula C20H16ClOPS and a molecular weight of 370.84 g/mol. Its IUPAC name is (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione.

Molecular Properties

Compound Name(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione
PubChem CID54557608
Molecular FormulaC20H16ClOPS
Molecular Weight370.84 g/mol
Exact Mass370.03
IUPAC Name(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione
SMILESCc1cccc(Cl)c1C(=S)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClOPS/c1-15-9-8-14-18(21)19(15)20(24)23(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-14H,1H3
InChIKeyZOGNFLKGKSZIRL-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-methylphenyl)-[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]methanone
CID 18515173
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
(2-chloro-6-methylphenyl)-[(2,6-diethoxybenzoyl)-phenylphosphoryl]methanone
CID 18514546
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
N-(2-chlorophenyl)-1-diphenylphosphorylmethanethioamide
CID 2776625
propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
CID 172747267
2-chloro-6-(trideuteriomethyl)benzoic acid
CID 130431647
[methyl(phenyl)phosphoryl] 2,6-dimethylbenzoate
CID 54401918
2-chloro-6-methyl-N'-phenylbenzenecarboximidamide
CID 150758407
1-(1-diphenylphosphorylethenyl)-2-methylbenzene
CID 135086687
methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate
CID 130137004
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione?
The IUPAC name of (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione (CID 54557608) is (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione.
What is the SMILES notation for (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione?
The canonical SMILES for (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione is Cc1cccc(Cl)c1C(=S)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione?
The InChIKey is ZOGNFLKGKSZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClOPS/c1-15-9-8-14-18(21)19(15)20(24)23(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-14H,1H3.
What are the key properties of (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione?
(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione has a molecular weight of 370.84 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione is sourced from PubChem (CID 54557608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).