borane;1,4-oxathiane

C4H11BOS — CID 12581968

IUPACborane;1,4-oxathiane
SMILESB.C1CSCCO1
InChIInChI=1S/C4H8OS.BH3/c1-3-6-4-2-5-1;/h1-4H2;1H3
InChIKeyHHPKBHOIUWPRIE-UHFFFAOYSA-N
MW118.01 g/mol
LogP-0.43
Rot. Bonds

About borane;1,4-oxathiane

borane;1,4-oxathiane (PubChem CID 12581968) has the molecular formula C4H11BOS and a molecular weight of 118.01 g/mol. Its IUPAC name is borane;1,4-oxathiane.

Molecular Properties

Compound Nameborane;1,4-oxathiane
PubChem CID12581968
Molecular FormulaC4H11BOS
Molecular Weight118.01 g/mol
Exact Mass118.06
IUPAC Nameborane;1,4-oxathiane
SMILESB.C1CSCCO1
InChIInChI=1S/C4H8OS.BH3/c1-3-6-4-2-5-1;/h1-4H2;1H3
InChIKeyHHPKBHOIUWPRIE-UHFFFAOYSA-N
XLogP-0.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.01
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 borane;1,4-oxathiane?
The IUPAC name of borane;1,4-oxathiane (CID 12581968) is borane;1,4-oxathiane.
What is the SMILES notation for borane;1,4-oxathiane?
The canonical SMILES for borane;1,4-oxathiane is B.C1CSCCO1.
What is the InChIKey of borane;1,4-oxathiane?
The InChIKey is HHPKBHOIUWPRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS.BH3/c1-3-6-4-2-5-1;/h1-4H2;1H3.
What are the key properties of borane;1,4-oxathiane?
borane;1,4-oxathiane has a molecular weight of 118.01 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for borane;1,4-oxathiane is sourced from PubChem (CID 12581968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).