sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol

C13H10Cl3NaS2 — CID 173214893

IUPACsodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol
SMILESSc1ccc(C(Cl)(Cl)Cl)cc1Sc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H9Cl3S2.Na.H/c14-13(15,16)9-6-7-11(17)12(8-9)18-10-4-2-1-3-5-10;;/h1-8,17H;;/q;+1;-1
InChIKeyZPPCEOZHNABDEB-UHFFFAOYSA-N
MW359.71 g/mol
LogP3.07
Rot. Bonds2

About sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol

sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol (PubChem CID 173214893) has the molecular formula C13H10Cl3NaS2 and a molecular weight of 359.71 g/mol. Its IUPAC name is sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol.

Molecular Properties

Compound Namesodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol
PubChem CID173214893
Molecular FormulaC13H10Cl3NaS2
Molecular Weight359.71 g/mol
Exact Mass357.92
IUPAC Namesodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol
SMILESSc1ccc(C(Cl)(Cl)Cl)cc1Sc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H9Cl3S2.Na.H/c14-13(15,16)9-6-7-11(17)12(8-9)18-10-4-2-1-3-5-10;;/h1-8,17H;;/q;+1;-1
InChIKeyZPPCEOZHNABDEB-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol?
The IUPAC name of sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol (CID 173214893) is sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol.
What is the SMILES notation for sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol?
The canonical SMILES for sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol is Sc1ccc(C(Cl)(Cl)Cl)cc1Sc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol?
The InChIKey is ZPPCEOZHNABDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3S2.Na.H/c14-13(15,16)9-6-7-11(17)12(8-9)18-10-4-2-1-3-5-10;;/h1-8,17H;;/q;+1;-1.
What are the key properties of sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol?
sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol has a molecular weight of 359.71 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol is sourced from PubChem (CID 173214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).