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

C9H12N2OS2 — CID 3037135

IUPAC2-aminoethanol;3H-1,3-benzothiazole-2-thione
SMILESNCCO.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C2H7NO/c9-7-8-5-3-1-2-4-6(5)10-7;3-1-2-4/h1-4H,(H,8,9);4H,1-3H2
InChIKeyBGZRCNAAUWQNRX-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.90
Rot. Bonds1

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

2-aminoethanol;3H-1,3-benzothiazole-2-thione (PubChem CID 3037135) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-aminoethanol;3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name2-aminoethanol;3H-1,3-benzothiazole-2-thione
PubChem CID3037135
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name2-aminoethanol;3H-1,3-benzothiazole-2-thione
SMILESNCCO.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C2H7NO/c9-7-8-5-3-1-2-4-6(5)10-7;3-1-2-4/h1-4H,(H,8,9);4H,1-3H2
InChIKeyBGZRCNAAUWQNRX-UHFFFAOYSA-N
XLogP1.90
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3H-1,3-benzothiazole-2-thione?
The IUPAC name of 2-aminoethanol;3H-1,3-benzothiazole-2-thione (CID 3037135) is 2-aminoethanol;3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 2-aminoethanol;3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 2-aminoethanol;3H-1,3-benzothiazole-2-thione is NCCO.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 2-aminoethanol;3H-1,3-benzothiazole-2-thione?
The InChIKey is BGZRCNAAUWQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C2H7NO/c9-7-8-5-3-1-2-4-6(5)10-7;3-1-2-4/h1-4H,(H,8,9);4H,1-3H2.
What are the key properties of 2-aminoethanol;3H-1,3-benzothiazole-2-thione?
2-aminoethanol;3H-1,3-benzothiazole-2-thione has a molecular weight of 228.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 3037135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).