1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane

C19H43NO3S6Si — CID 21480029

IUPAC1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane
SMILESCCC[Si](OC(C)C)(OC(C)C)OC(C)C.S.S.S.S.S.c1ccc2scnc2c1
InChIInChI=1S/C12H28O3Si.C7H5NS.5H2S/c1-8-9-16(13-10(2)3,14-11(4)5)15-12(6)7;1-2-4-7-6(3-1)8-5-9-7;;;;;/h10-12H,8-9H2,1-7H3;1-5H;5*1H2
InChIKeyDXYCPMYEAAQEFM-UHFFFAOYSA-N
MW554.05 g/mol
LogP6.47
Rot. Bonds8

About 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane

1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane (PubChem CID 21480029) has the molecular formula C19H43NO3S6Si and a molecular weight of 554.05 g/mol. Its IUPAC name is 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane.

Molecular Properties

Compound Name1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane
PubChem CID21480029
Molecular FormulaC19H43NO3S6Si
Molecular Weight554.05 g/mol
Exact Mass553.13
IUPAC Name1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane
SMILESCCC[Si](OC(C)C)(OC(C)C)OC(C)C.S.S.S.S.S.c1ccc2scnc2c1
InChIInChI=1S/C12H28O3Si.C7H5NS.5H2S/c1-8-9-16(13-10(2)3,14-11(4)5)15-12(6)7;1-2-4-7-6(3-1)8-5-9-7;;;;;/h10-12H,8-9H2,1-7H3;1-5H;5*1H2
InChIKeyDXYCPMYEAAQEFM-UHFFFAOYSA-N
XLogP6.47
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane?
The IUPAC name of 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane (CID 21480029) is 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane.
What is the SMILES notation for 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane?
The canonical SMILES for 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane is CCC[Si](OC(C)C)(OC(C)C)OC(C)C.S.S.S.S.S.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane?
The InChIKey is DXYCPMYEAAQEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O3Si.C7H5NS.5H2S/c1-8-9-16(13-10(2)3,14-11(4)5)15-12(6)7;1-2-4-7-6(3-1)8-5-9-7;;;;;/h10-12H,8-9H2,1-7H3;1-5H;5*1H2.
What are the key properties of 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane?
1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane has a molecular weight of 554.05 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;sulfane;tri(propan-2-yloxy)-propylsilane is sourced from PubChem (CID 21480029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).