sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione

C9H12N2NaOS2+ — CID 139594286

IUPACsodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione
SMILESNCCO.S=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.C2H7NO.Na/c9-7-8-5-3-1-2-4-6(5)10-7;3-1-2-4;/h1-4H,(H,8,9);4H,1-3H2;/q;;+1
InChIKeyBAPFZFPIHZFJMA-UHFFFAOYSA-N
MW251.33 g/mol
LogP-1.10
Rot. Bonds1

About sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione

sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione (PubChem CID 139594286) has the molecular formula C9H12N2NaOS2+ and a molecular weight of 251.33 g/mol. Its IUPAC name is sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Namesodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione
PubChem CID139594286
Molecular FormulaC9H12N2NaOS2+
Molecular Weight251.33 g/mol
Exact Mass251.03
IUPAC Namesodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione
SMILESNCCO.S=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.C2H7NO.Na/c9-7-8-5-3-1-2-4-6(5)10-7;3-1-2-4;/h1-4H,(H,8,9);4H,1-3H2;/q;;+1
InChIKeyBAPFZFPIHZFJMA-UHFFFAOYSA-N
XLogP-1.10
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
3-Hydroxymethyl-1,3-benzothiazole-2-thione
CID 854167
2(3H)-Benzothiazolethione, compd. with 2-aminoethanol (1:1)
CID 3037135
2(3H)-Benzothiazolethione, compd. with N-butyl-1-butanamine (1:1)
CID 3034709
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
2(3H)-Benzothiazolethione, compd. with N-ethylethanamine (1:1)
CID 3036970
2(3H)-Benzothiazolethione, compd. with cyclohexanamine (1:1)
CID 14299121
2(3H)-Benzothiazolethione, compd. with 2,6-dimethylmorpholine (1:1)
CID 6454576
2,3-Dihydro-1,3-benzothiazol-2-ol
CID 20228709
2(3H)-Benzothiazolethione, sodium salt
CID 21225478
2(3H)-Benzothiazolethione, compd. with 2-methyl-2-propanamine (1:1)
CID 6454575
4,5,6,7-tetradeuterio-3H-1,3-benzothiazole-2-thione
CID 71313699

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione?
The IUPAC name of sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione (CID 139594286) is sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione?
The canonical SMILES for sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione is NCCO.S=c1[nH]c2ccccc2s1.[Na+].
What is the InChIKey of sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione?
The InChIKey is BAPFZFPIHZFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C2H7NO.Na/c9-7-8-5-3-1-2-4-6(5)10-7;3-1-2-4;/h1-4H,(H,8,9);4H,1-3H2;/q;;+1.
What are the key properties of sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione?
sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione has a molecular weight of 251.33 g/mol, XLogP of -1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 139594286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).