sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate

C10H11ClNNaO3S2 — CID 20688668

IUPACsodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate
SMILESCc1ccc(C(=S)NCCCl)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12ClNO3S2.Na/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17(13,14)15;/h2-3,6H,4-5H2,1H3,(H,12,16)(H,13,14,15);/q;+1/p-1
InChIKeyOGVRUXHLAZMNSD-UHFFFAOYSA-M
MW315.78 g/mol
LogP-1.59
Rot. Bonds4

About sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate

sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate (PubChem CID 20688668) has the molecular formula C10H11ClNNaO3S2 and a molecular weight of 315.78 g/mol. Its IUPAC name is sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate
PubChem CID20688668
Molecular FormulaC10H11ClNNaO3S2
Molecular Weight315.78 g/mol
Exact Mass314.98
IUPAC Namesodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate
SMILESCc1ccc(C(=S)NCCCl)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12ClNO3S2.Na/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17(13,14)15;/h2-3,6H,4-5H2,1H3,(H,12,16)(H,13,14,15);/q;+1/p-1
InChIKeyOGVRUXHLAZMNSD-UHFFFAOYSA-M
XLogP-1.59
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate?
The IUPAC name of sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate (CID 20688668) is sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate.
What is the SMILES notation for sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate?
The canonical SMILES for sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate is Cc1ccc(C(=S)NCCCl)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate?
The InChIKey is OGVRUXHLAZMNSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12ClNO3S2.Na/c1-7-2-3-8(10(16)12-5-4-11)6-9(7)17(13,14)15;/h2-3,6H,4-5H2,1H3,(H,12,16)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate?
sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate has a molecular weight of 315.78 g/mol, XLogP of -1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-chloroethylcarbamothioyl)-2-methylbenzenesulfonate is sourced from PubChem (CID 20688668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).