2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole

C11H9NS2 — CID 94044815

IUPAC2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
SMILESC#C[C@H](C)Sc1nc2ccccc2s1
InChIInChI=1S/C11H9NS2/c1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11/h1,4-8H,2H3/t8-/m0/s1
InChIKeyJTAIXYBEEBDEEH-QMMMGPOBSA-N
MW219.33 g/mol
LogP3.41
Rot. Bonds2

About 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole

2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole (PubChem CID 94044815) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
PubChem CID94044815
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
SMILESC#C[C@H](C)Sc1nc2ccccc2s1
InChIInChI=1S/C11H9NS2/c1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11/h1,4-8H,2H3/t8-/m0/s1
InChIKeyJTAIXYBEEBDEEH-QMMMGPOBSA-N
XLogP3.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
CID 4267801
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
CID 122379582
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole (CID 94044815) is 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole is C#C[C@H](C)Sc1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is JTAIXYBEEBDEEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H9NS2/c1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11/h1,4-8H,2H3/t8-/m0/s1.
What are the key properties of 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole?
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 219.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 94044815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).