2-[(R)-ethenylsulfinyl]-1,3-benzothiazole

C9H7NOS2 — CID 94044917

IUPAC2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
SMILESC=C[S@@](=O)c1nc2ccccc2s1
InChIInChI=1S/C9H7NOS2/c1-2-13(11)9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2/t13-/m1/s1
InChIKeyVPEBNYFNQLYWPR-CYBMUJFWSA-N
MW209.30 g/mol
LogP2.55
Rot. Bonds2

About 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole

2-[(R)-ethenylsulfinyl]-1,3-benzothiazole (PubChem CID 94044917) has the molecular formula C9H7NOS2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
PubChem CID94044917
Molecular FormulaC9H7NOS2
Molecular Weight209.30 g/mol
Exact Mass209.00
IUPAC Name2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
SMILESC=C[S@@](=O)c1nc2ccccc2s1
InChIInChI=1S/C9H7NOS2/c1-2-13(11)9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2/t13-/m1/s1
InChIKeyVPEBNYFNQLYWPR-CYBMUJFWSA-N
XLogP2.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole
CID 91014111
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013
2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
CID 12027378
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
CID 71645444
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
CID 101004247
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212
2-piperidin-3-ylsulfinyl-1,3-benzothiazole;hydrochloride
CID 71645990
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole (CID 94044917) is 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole is C=C[S@@](=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole?
The InChIKey is VPEBNYFNQLYWPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C9H7NOS2/c1-2-13(11)9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2/t13-/m1/s1.
What are the key properties of 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole?
2-[(R)-ethenylsulfinyl]-1,3-benzothiazole has a molecular weight of 209.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-ethenylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 94044917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).