sodium;3-benzyl-4-sulfanylphenol;hydride

C13H13NaOS — CID 174668871

IUPACsodium;3-benzyl-4-sulfanylphenol;hydride
SMILESOc1ccc(S)c(Cc2ccccc2)c1.[H-].[Na+]
InChIInChI=1S/C13H12OS.Na.H/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;;/h1-7,9,14-15H,8H2;;/q;+1;-1
InChIKeyFWYLSUAHLNRCQN-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.39
Rot. Bonds2

About sodium;3-benzyl-4-sulfanylphenol;hydride

sodium;3-benzyl-4-sulfanylphenol;hydride (PubChem CID 174668871) has the molecular formula C13H13NaOS and a molecular weight of 240.30 g/mol. Its IUPAC name is sodium;3-benzyl-4-sulfanylphenol;hydride.

Molecular Properties

Compound Namesodium;3-benzyl-4-sulfanylphenol;hydride
PubChem CID174668871
Molecular FormulaC13H13NaOS
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Namesodium;3-benzyl-4-sulfanylphenol;hydride
SMILESOc1ccc(S)c(Cc2ccccc2)c1.[H-].[Na+]
InChIInChI=1S/C13H12OS.Na.H/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;;/h1-7,9,14-15H,8H2;;/q;+1;-1
InChIKeyFWYLSUAHLNRCQN-UHFFFAOYSA-N
XLogP0.39
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium;3-benzyl-4-sulfanylphenol;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(benzene-1,4-diol);benzylbenzene
CID 159915102
lithium;2-benzylphenol;hydride
CID 174706000
CID 131886054
CID 131886054
2,3,4,5-tetrabenzylphenol
CID 135379668
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
CID 130211166
3-(2,3,5,6-tetrabenzylphenyl)phenol
CID 101277718
2-benzylphenol;ethane
CID 91068983
methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate
CID 57157888
potassium;benzylbenzene;hydride
CID 173011788
2-(2-phenylethyl)benzene-1,4-dithiol
CID 175582807
4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]phenol
CID 155168344
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349

Frequently Asked Questions

What is the IUPAC name of sodium;3-benzyl-4-sulfanylphenol;hydride?
The IUPAC name of sodium;3-benzyl-4-sulfanylphenol;hydride (CID 174668871) is sodium;3-benzyl-4-sulfanylphenol;hydride.
What is the SMILES notation for sodium;3-benzyl-4-sulfanylphenol;hydride?
The canonical SMILES for sodium;3-benzyl-4-sulfanylphenol;hydride is Oc1ccc(S)c(Cc2ccccc2)c1.[H-].[Na+].
What is the InChIKey of sodium;3-benzyl-4-sulfanylphenol;hydride?
The InChIKey is FWYLSUAHLNRCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS.Na.H/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;;/h1-7,9,14-15H,8H2;;/q;+1;-1.
What are the key properties of sodium;3-benzyl-4-sulfanylphenol;hydride?
sodium;3-benzyl-4-sulfanylphenol;hydride has a molecular weight of 240.30 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-benzyl-4-sulfanylphenol;hydride is sourced from PubChem (CID 174668871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).