sodium 1-methyl-4-sulfenatobenzene

C7H7NaOS — CID 23670069

IUPACsodium 1-methyl-4-sulfenatobenzene
SMILESCc1ccc(S[O-])cc1.[Na+]
InChIInChI=1S/C7H8OS.Na/c1-6-2-4-7(9-8)5-3-6;/h2-5,8H,1H3;/q;+1/p-1
InChIKeyMSMOMSZXWPXQNP-UHFFFAOYSA-M
MW162.19 g/mol
LogP-0.78
Rot. Bonds1

About sodium 1-methyl-4-sulfenatobenzene

sodium 1-methyl-4-sulfenatobenzene (PubChem CID 23670069) has the molecular formula C7H7NaOS and a molecular weight of 162.19 g/mol. Its IUPAC name is sodium 1-methyl-4-sulfenatobenzene.

Molecular Properties

Compound Namesodium 1-methyl-4-sulfenatobenzene
PubChem CID23670069
Molecular FormulaC7H7NaOS
Molecular Weight162.19 g/mol
Exact Mass162.01
IUPAC Namesodium 1-methyl-4-sulfenatobenzene
SMILESCc1ccc(S[O-])cc1.[Na+]
InChIInChI=1S/C7H8OS.Na/c1-6-2-4-7(9-8)5-3-6;/h2-5,8H,1H3;/q;+1/p-1
InChIKeyMSMOMSZXWPXQNP-UHFFFAOYSA-M
XLogP-0.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-4-sulfenatobenzene?
The IUPAC name of sodium 1-methyl-4-sulfenatobenzene (CID 23670069) is sodium 1-methyl-4-sulfenatobenzene.
What is the SMILES notation for sodium 1-methyl-4-sulfenatobenzene?
The canonical SMILES for sodium 1-methyl-4-sulfenatobenzene is Cc1ccc(S[O-])cc1.[Na+].
What is the InChIKey of sodium 1-methyl-4-sulfenatobenzene?
The InChIKey is MSMOMSZXWPXQNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8OS.Na/c1-6-2-4-7(9-8)5-3-6;/h2-5,8H,1H3;/q;+1/p-1.
What are the key properties of sodium 1-methyl-4-sulfenatobenzene?
sodium 1-methyl-4-sulfenatobenzene has a molecular weight of 162.19 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-4-sulfenatobenzene is sourced from PubChem (CID 23670069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).