sodium;2-aminoethanethiol;4-methylbenzenesulfonate

C9H14NNaO3S2 — CID 175141667

IUPACsodium;2-aminoethanethiol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NCCS.[Na+]
InChIInChI=1S/C7H8O3S.C2H7NS.Na/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4;/h2-5H,1H3,(H,8,9,10);4H,1-3H2;/q;;+1/p-1
InChIKeyURWRDJHCGWPJEL-UHFFFAOYSA-M
MW271.34 g/mol
LogP-2.22
Rot. Bonds2

About sodium;2-aminoethanethiol;4-methylbenzenesulfonate

sodium;2-aminoethanethiol;4-methylbenzenesulfonate (PubChem CID 175141667) has the molecular formula C9H14NNaO3S2 and a molecular weight of 271.34 g/mol. Its IUPAC name is sodium;2-aminoethanethiol;4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium;2-aminoethanethiol;4-methylbenzenesulfonate
PubChem CID175141667
Molecular FormulaC9H14NNaO3S2
Molecular Weight271.34 g/mol
Exact Mass271.03
IUPAC Namesodium;2-aminoethanethiol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NCCS.[Na+]
InChIInChI=1S/C7H8O3S.C2H7NS.Na/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4;/h2-5H,1H3,(H,8,9,10);4H,1-3H2;/q;;+1/p-1
InChIKeyURWRDJHCGWPJEL-UHFFFAOYSA-M
XLogP-2.22
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-methylbenzenesulfonate;chloride
CID 140666429
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
CID 22936757

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoethanethiol;4-methylbenzenesulfonate?
The IUPAC name of sodium;2-aminoethanethiol;4-methylbenzenesulfonate (CID 175141667) is sodium;2-aminoethanethiol;4-methylbenzenesulfonate.
What is the SMILES notation for sodium;2-aminoethanethiol;4-methylbenzenesulfonate?
The canonical SMILES for sodium;2-aminoethanethiol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.NCCS.[Na+].
What is the InChIKey of sodium;2-aminoethanethiol;4-methylbenzenesulfonate?
The InChIKey is URWRDJHCGWPJEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C2H7NS.Na/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4;/h2-5H,1H3,(H,8,9,10);4H,1-3H2;/q;;+1/p-1.
What are the key properties of sodium;2-aminoethanethiol;4-methylbenzenesulfonate?
sodium;2-aminoethanethiol;4-methylbenzenesulfonate has a molecular weight of 271.34 g/mol, XLogP of -2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminoethanethiol;4-methylbenzenesulfonate is sourced from PubChem (CID 175141667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).