S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate

C9H8N2OS2 — CID 141289258

IUPACS-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
SMILESNCC(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C9H8N2OS2/c10-5-8(12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5,10H2
InChIKeyGRTLGANDSJDYJD-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.87
Rot. Bonds2

About S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate

S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate (PubChem CID 141289258) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
PubChem CID141289258
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC NameS-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
SMILESNCC(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C9H8N2OS2/c10-5-8(12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5,10H2
InChIKeyGRTLGANDSJDYJD-UHFFFAOYSA-N
XLogP1.87
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
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CID 71422321
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CID 71368626
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
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CID 54156818

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate (CID 141289258) is S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate is NCC(=O)Sc1nc2ccccc2s1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate?
The InChIKey is GRTLGANDSJDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c10-5-8(12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5,10H2.
What are the key properties of S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate?
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate has a molecular weight of 224.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate is sourced from PubChem (CID 141289258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).