sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde

C13H11NaOS2 — CID 173214351

IUPACsodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde
SMILESO=Cc1ccc(S)c(Sc2ccccc2)c1.[H-].[Na+]
InChIInChI=1S/C13H10OS2.Na.H/c14-9-10-6-7-12(15)13(8-10)16-11-4-2-1-3-5-11;;/h1-9,15H;;/q;+1;-1
InChIKeyTYALTEAGYLVNDH-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.06
Rot. Bonds3

About sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde

sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde (PubChem CID 173214351) has the molecular formula C13H11NaOS2 and a molecular weight of 270.35 g/mol. Its IUPAC name is sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde.

Molecular Properties

Compound Namesodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde
PubChem CID173214351
Molecular FormulaC13H11NaOS2
Molecular Weight270.35 g/mol
Exact Mass270.01
IUPAC Namesodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde
SMILESO=Cc1ccc(S)c(Sc2ccccc2)c1.[H-].[Na+]
InChIInChI=1S/C13H10OS2.Na.H/c14-9-10-6-7-12(15)13(8-10)16-11-4-2-1-3-5-11;;/h1-9,15H;;/q;+1;-1
InChIKeyTYALTEAGYLVNDH-UHFFFAOYSA-N
XLogP1.06
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-phenylsulfanylbenzaldehyde
CID 63803868
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile
CID 173214911
sodium;hydride;2-phenylsulfanyl-4-(trichloromethyl)benzenethiol
CID 173214893
4-chloro-2-phenylsulfanylbenzenethiol
CID 22351740
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
CID 22351973
zinc 3-phenylsulfanyl-4-sulfanylbenzenesulfonyl chloride
CID 22351752
4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344
3-methyl-4-(3-methylphenyl)sulfanylbenzaldehyde
CID 63803402
benzene;terephthalaldehyde
CID 163498156
sodium;benzaldehyde;formaldehyde;hydride
CID 173317417
4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
CID 172832620
3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde
CID 18669010

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde?
The IUPAC name of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde (CID 173214351) is sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde.
What is the SMILES notation for sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde?
The canonical SMILES for sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde is O=Cc1ccc(S)c(Sc2ccccc2)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde?
The InChIKey is TYALTEAGYLVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS2.Na.H/c14-9-10-6-7-12(15)13(8-10)16-11-4-2-1-3-5-11;;/h1-9,15H;;/q;+1;-1.
What are the key properties of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde?
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde has a molecular weight of 270.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzaldehyde is sourced from PubChem (CID 173214351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).