sodium 2,4-bis(methylsulfanyl)benzenethiolate

C8H9NaS3 — CID 20706932

IUPACsodium 2,4-bis(methylsulfanyl)benzenethiolate
SMILESCSc1ccc([S-])c(SC)c1.[Na+]
InChIInChI=1S/C8H10S3.Na/c1-10-6-3-4-7(9)8(5-6)11-2;/h3-5,9H,1-2H3;/q;+1/p-1
InChIKeyVQHBBOLZURWSMG-UHFFFAOYSA-M
MW224.35 g/mol
LogP0.04
Rot. Bonds2

About sodium 2,4-bis(methylsulfanyl)benzenethiolate

sodium 2,4-bis(methylsulfanyl)benzenethiolate (PubChem CID 20706932) has the molecular formula C8H9NaS3 and a molecular weight of 224.35 g/mol. Its IUPAC name is sodium 2,4-bis(methylsulfanyl)benzenethiolate.

Molecular Properties

Compound Namesodium 2,4-bis(methylsulfanyl)benzenethiolate
PubChem CID20706932
Molecular FormulaC8H9NaS3
Molecular Weight224.35 g/mol
Exact Mass223.98
IUPAC Namesodium 2,4-bis(methylsulfanyl)benzenethiolate
SMILESCSc1ccc([S-])c(SC)c1.[Na+]
InChIInChI=1S/C8H10S3.Na/c1-10-6-3-4-7(9)8(5-6)11-2;/h3-5,9H,1-2H3;/q;+1/p-1
InChIKeyVQHBBOLZURWSMG-UHFFFAOYSA-M
XLogP0.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
1-fluoro-4-methylsulfanyl-2-propan-2-ylbenzene
CID 164811423
1-[2,4-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
CID 84790451
[2,5-bis(methylsulfanyl)phenyl]hydrazine
CID 130894221
2-fluoro-1-(2-fluoro-4-methylsulfanylphenyl)sulfanyl-4-methylsulfanylbenzene
CID 139623422
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methylsulfanylphenol
CID 130875447
2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
CID 130060574
O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine
CID 117331169
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 166641936
2-[2,4-bis(methylsulfanyl)phenyl]pyridine
CID 134966043
3,7-bis(methylsulfanyl)dibenzothiophene 5,5-dioxide
CID 178188344

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-bis(methylsulfanyl)benzenethiolate?
The IUPAC name of sodium 2,4-bis(methylsulfanyl)benzenethiolate (CID 20706932) is sodium 2,4-bis(methylsulfanyl)benzenethiolate.
What is the SMILES notation for sodium 2,4-bis(methylsulfanyl)benzenethiolate?
The canonical SMILES for sodium 2,4-bis(methylsulfanyl)benzenethiolate is CSc1ccc([S-])c(SC)c1.[Na+].
What is the InChIKey of sodium 2,4-bis(methylsulfanyl)benzenethiolate?
The InChIKey is VQHBBOLZURWSMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10S3.Na/c1-10-6-3-4-7(9)8(5-6)11-2;/h3-5,9H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 2,4-bis(methylsulfanyl)benzenethiolate?
sodium 2,4-bis(methylsulfanyl)benzenethiolate has a molecular weight of 224.35 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-bis(methylsulfanyl)benzenethiolate is sourced from PubChem (CID 20706932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).