zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)

C11H7NO3S2Zn — CID 88687444

IUPACzinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
SMILESO=C([S-])CC(C(=O)[S-])c1nc2ccccc2o1.[Zn+2]
InChIInChI=1S/C11H9NO3S2.Zn/c13-9(16)5-6(11(14)17)10-12-7-3-1-2-4-8(7)15-10;/h1-4,6H,5H2,(H,13,16)(H,14,17);/q;+2/p-2
InChIKeyNDYCMFKCAPGOQH-UHFFFAOYSA-L
MW330.71 g/mol
LogP1.45
Rot. Bonds4

About zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)

zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate) (PubChem CID 88687444) has the molecular formula C11H7NO3S2Zn and a molecular weight of 330.71 g/mol. Its IUPAC name is zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate).

Molecular Properties

Compound Namezinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
PubChem CID88687444
Molecular FormulaC11H7NO3S2Zn
Molecular Weight330.71 g/mol
Exact Mass328.92
IUPAC Namezinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
SMILESO=C([S-])CC(C(=O)[S-])c1nc2ccccc2o1.[Zn+2]
InChIInChI=1S/C11H9NO3S2.Zn/c13-9(16)5-6(11(14)17)10-12-7-3-1-2-4-8(7)15-10;/h1-4,6H,5H2,(H,13,16)(H,14,17);/q;+2/p-2
InChIKeyNDYCMFKCAPGOQH-UHFFFAOYSA-L
XLogP1.45
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
CID 57257595
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
2-(dibromomethyl)-1,3-benzoxazole
CID 91619168
3-(1,3-benzoxazol-2-yl)-3-hydroxypropanimidamide
CID 174229965
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,2-dimethylbutanamide
CID 110278975
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943
2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
CID 173413325
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705

Frequently Asked Questions

What is the IUPAC name of zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)?
The IUPAC name of zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate) (CID 88687444) is zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate).
What is the SMILES notation for zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)?
The canonical SMILES for zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate) is O=C([S-])CC(C(=O)[S-])c1nc2ccccc2o1.[Zn+2].
What is the InChIKey of zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)?
The InChIKey is NDYCMFKCAPGOQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H9NO3S2.Zn/c13-9(16)5-6(11(14)17)10-12-7-3-1-2-4-8(7)15-10;/h1-4,6H,5H2,(H,13,16)(H,14,17);/q;+2/p-2.
What are the key properties of zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)?
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate) has a molecular weight of 330.71 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate) is sourced from PubChem (CID 88687444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).