5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate

C10H12NO3S2- — CID 118965988

IUPAC5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate
SMILESCSc1ccc(C(=O)N(C)C)cc1S(=O)[O-]
InChIInChI=1S/C10H13NO3S2/c1-11(2)10(12)7-4-5-8(15-3)9(6-7)16(13)14/h4-6H,1-3H3,(H,13,14)/p-1
InChIKeyBXRZIFLIXJPGIR-UHFFFAOYSA-M
MW258.34 g/mol
LogP1.35
Rot. Bonds3

About 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate

5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate (PubChem CID 118965988) has the molecular formula C10H12NO3S2- and a molecular weight of 258.34 g/mol. Its IUPAC name is 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate.

Molecular Properties

Compound Name5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate
PubChem CID118965988
Molecular FormulaC10H12NO3S2-
Molecular Weight258.34 g/mol
Exact Mass258.03
IUPAC Name5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate
SMILESCSc1ccc(C(=O)N(C)C)cc1S(=O)[O-]
InChIInChI=1S/C10H13NO3S2/c1-11(2)10(12)7-4-5-8(15-3)9(6-7)16(13)14/h4-6H,1-3H3,(H,13,14)/p-1
InChIKeyBXRZIFLIXJPGIR-UHFFFAOYSA-M
XLogP1.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate?
The IUPAC name of 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate (CID 118965988) is 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate.
What is the SMILES notation for 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate?
The canonical SMILES for 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate is CSc1ccc(C(=O)N(C)C)cc1S(=O)[O-].
What is the InChIKey of 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate?
The InChIKey is BXRZIFLIXJPGIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO3S2/c1-11(2)10(12)7-4-5-8(15-3)9(6-7)16(13)14/h4-6H,1-3H3,(H,13,14)/p-1.
What are the key properties of 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate?
5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate has a molecular weight of 258.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoyl)-2-methylsulfanylbenzenesulfinate is sourced from PubChem (CID 118965988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).