CID 23393528

C8H15BO2S — CID 23393528

IUPAC—
SMILES[B]C1CC(C)C(COCSC)O1
InChIInChI=1S/C8H15BO2S/c1-6-3-8(9)11-7(6)4-10-5-12-2/h6-8H,3-5H2,1-2H3
InChIKeyZZXGLJXWSKGQFT-UHFFFAOYSA-N
MW186.08 g/mol
LogP1.24
Rot. Bonds4

About CID 23393528

CID 23393528 (PubChem CID 23393528) has the molecular formula C8H15BO2S and a molecular weight of 186.08 g/mol.

Molecular Properties

Compound NameCID 23393528
PubChem CID23393528
Molecular FormulaC8H15BO2S
Molecular Weight186.08 g/mol
Exact Mass186.09
IUPAC Name—
SMILES[B]C1CC(C)C(COCSC)O1
InChIInChI=1S/C8H15BO2S/c1-6-3-8(9)11-7(6)4-10-5-12-2/h6-8H,3-5H2,1-2H3
InChIKeyZZXGLJXWSKGQFT-UHFFFAOYSA-N
XLogP1.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.08
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 23393528?
The IUPAC name of CID 23393528 (CID 23393528) is not available.
What is the SMILES notation for CID 23393528?
The canonical SMILES for CID 23393528 is [B]C1CC(C)C(COCSC)O1.
What is the InChIKey of CID 23393528?
The InChIKey is ZZXGLJXWSKGQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO2S/c1-6-3-8(9)11-7(6)4-10-5-12-2/h6-8H,3-5H2,1-2H3.
What are the key properties of CID 23393528?
CID 23393528 has a molecular weight of 186.08 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23393528 is sourced from PubChem (CID 23393528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).