sodium 1-methyl-4-(sulfinatomethyl)benzene

C8H9NaO2S — CID 20674535

IUPACsodium 1-methyl-4-(sulfinatomethyl)benzene
SMILESCc1ccc(C[S-](=O)=O)cc1.[Na+]
InChIInChI=1S/C8H9O2S.Na/c1-7-2-4-8(5-3-7)6-11(9)10;/h2-5H,6H2,1H3;/q-1;+1
InChIKeyYXTRFNGSNBPAHT-UHFFFAOYSA-N
MW192.22 g/mol
LogP-1.19
Rot. Bonds2

About sodium 1-methyl-4-(sulfinatomethyl)benzene

sodium 1-methyl-4-(sulfinatomethyl)benzene (PubChem CID 20674535) has the molecular formula C8H9NaO2S and a molecular weight of 192.22 g/mol. Its IUPAC name is sodium 1-methyl-4-(sulfinatomethyl)benzene.

Molecular Properties

Compound Namesodium 1-methyl-4-(sulfinatomethyl)benzene
PubChem CID20674535
Molecular FormulaC8H9NaO2S
Molecular Weight192.22 g/mol
Exact Mass192.02
IUPAC Namesodium 1-methyl-4-(sulfinatomethyl)benzene
SMILESCc1ccc(C[S-](=O)=O)cc1.[Na+]
InChIInChI=1S/C8H9O2S.Na/c1-7-2-4-8(5-3-7)6-11(9)10;/h2-5H,6H2,1H3;/q-1;+1
InChIKeyYXTRFNGSNBPAHT-UHFFFAOYSA-N
XLogP-1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-4-(sulfinatomethyl)benzene?
The IUPAC name of sodium 1-methyl-4-(sulfinatomethyl)benzene (CID 20674535) is sodium 1-methyl-4-(sulfinatomethyl)benzene.
What is the SMILES notation for sodium 1-methyl-4-(sulfinatomethyl)benzene?
The canonical SMILES for sodium 1-methyl-4-(sulfinatomethyl)benzene is Cc1ccc(C[S-](=O)=O)cc1.[Na+].
What is the InChIKey of sodium 1-methyl-4-(sulfinatomethyl)benzene?
The InChIKey is YXTRFNGSNBPAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O2S.Na/c1-7-2-4-8(5-3-7)6-11(9)10;/h2-5H,6H2,1H3;/q-1;+1.
What are the key properties of sodium 1-methyl-4-(sulfinatomethyl)benzene?
sodium 1-methyl-4-(sulfinatomethyl)benzene has a molecular weight of 192.22 g/mol, XLogP of -1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-4-(sulfinatomethyl)benzene is sourced from PubChem (CID 20674535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).