CID 152847427

C9H17BO3S — CID 152847427

IUPAC—
SMILES[B][C@@H]1S[C@H](COC)C(OC(C)C)C1O
InChIInChI=1S/C9H17BO3S/c1-5(2)13-8-6(4-12-3)14-9(10)7(8)11/h5-9,11H,4H2,1-3H3/t6-,7?,8?,9-/m1/s1
InChIKeyZJXLWBSNTWXQNV-MDVIFZSFSA-N
MW216.11 g/mol
LogP0.40
Rot. Bonds4

About CID 152847427

CID 152847427 (PubChem CID 152847427) has the molecular formula C9H17BO3S and a molecular weight of 216.11 g/mol.

Molecular Properties

Compound NameCID 152847427
PubChem CID152847427
Molecular FormulaC9H17BO3S
Molecular Weight216.11 g/mol
Exact Mass216.10
IUPAC Name—
SMILES[B][C@@H]1S[C@H](COC)C(OC(C)C)C1O
InChIInChI=1S/C9H17BO3S/c1-5(2)13-8-6(4-12-3)14-9(10)7(8)11/h5-9,11H,4H2,1-3H3/t6-,7?,8?,9-/m1/s1
InChIKeyZJXLWBSNTWXQNV-MDVIFZSFSA-N
XLogP0.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 152847427?
The IUPAC name of CID 152847427 (CID 152847427) is not available.
What is the SMILES notation for CID 152847427?
The canonical SMILES for CID 152847427 is [B][C@@H]1S[C@H](COC)C(OC(C)C)C1O.
What is the InChIKey of CID 152847427?
The InChIKey is ZJXLWBSNTWXQNV-MDVIFZSFSA-N. The full InChI is InChI=1S/C9H17BO3S/c1-5(2)13-8-6(4-12-3)14-9(10)7(8)11/h5-9,11H,4H2,1-3H3/t6-,7?,8?,9-/m1/s1.
What are the key properties of CID 152847427?
CID 152847427 has a molecular weight of 216.11 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152847427 is sourced from PubChem (CID 152847427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).