2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol

C9H21BiO3S3 — CID 141273924

IUPAC2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol
SMILESCC(CS)O[Bi](OC(C)CS)OC(C)CS
InChIInChI=1S/3C3H7OS.Bi/c3*1-3(4)2-5;/h3*3,5H,2H2,1H3;/q3*-1;+3
InChIKeyIABNHIOCEWNTNO-UHFFFAOYSA-N
MW482.45 g/mol
LogP1.98
Rot. Bonds9

About 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol

2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol (PubChem CID 141273924) has the molecular formula C9H21BiO3S3 and a molecular weight of 482.45 g/mol. Its IUPAC name is 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol.

Molecular Properties

Compound Name2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol
PubChem CID141273924
Molecular FormulaC9H21BiO3S3
Molecular Weight482.45 g/mol
Exact Mass482.05
IUPAC Name2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol
SMILESCC(CS)O[Bi](OC(C)CS)OC(C)CS
InChIInChI=1S/3C3H7OS.Bi/c3*1-3(4)2-5;/h3*3,5H,2H2,1H3;/q3*-1;+3
InChIKeyIABNHIOCEWNTNO-UHFFFAOYSA-N
XLogP1.98
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol?
The IUPAC name of 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol (CID 141273924) is 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol.
What is the SMILES notation for 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol?
The canonical SMILES for 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol is CC(CS)O[Bi](OC(C)CS)OC(C)CS.
What is the InChIKey of 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol?
The InChIKey is IABNHIOCEWNTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H7OS.Bi/c3*1-3(4)2-5;/h3*3,5H,2H2,1H3;/q3*-1;+3.
What are the key properties of 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol?
2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol has a molecular weight of 482.45 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-sulfanylpropan-2-yloxy)bismuthanyloxy]propane-1-thiol is sourced from PubChem (CID 141273924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).