CID 91023965

C17H25BO3S — CID 91023965

IUPAC—
SMILESCC.CC(=O)C(=O)Sc1ccccc1.[B]C(C)(C)CC(C)=O
InChIInChI=1S/C9H8O2S.C6H11BO.C2H6/c1-7(10)9(11)12-8-5-3-2-4-6-8;1-5(8)4-6(2,3)7;1-2/h2-6H,1H3;4H2,1-3H3;1-2H3
InChIKeyYRGKYJQZDRQKOM-UHFFFAOYSA-N
MW320.26 g/mol
LogP4.25
Rot. Bonds4

About CID 91023965

CID 91023965 (PubChem CID 91023965) has the molecular formula C17H25BO3S and a molecular weight of 320.26 g/mol.

Molecular Properties

Compound NameCID 91023965
PubChem CID91023965
Molecular FormulaC17H25BO3S
Molecular Weight320.26 g/mol
Exact Mass320.16
IUPAC Name—
SMILESCC.CC(=O)C(=O)Sc1ccccc1.[B]C(C)(C)CC(C)=O
InChIInChI=1S/C9H8O2S.C6H11BO.C2H6/c1-7(10)9(11)12-8-5-3-2-4-6-8;1-5(8)4-6(2,3)7;1-2/h2-6H,1H3;4H2,1-3H3;1-2H3
InChIKeyYRGKYJQZDRQKOM-UHFFFAOYSA-N
XLogP4.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91023965?
The IUPAC name of CID 91023965 (CID 91023965) is not available.
What is the SMILES notation for CID 91023965?
The canonical SMILES for CID 91023965 is CC.CC(=O)C(=O)Sc1ccccc1.[B]C(C)(C)CC(C)=O.
What is the InChIKey of CID 91023965?
The InChIKey is YRGKYJQZDRQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S.C6H11BO.C2H6/c1-7(10)9(11)12-8-5-3-2-4-6-8;1-5(8)4-6(2,3)7;1-2/h2-6H,1H3;4H2,1-3H3;1-2H3.
What are the key properties of CID 91023965?
CID 91023965 has a molecular weight of 320.26 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91023965 is sourced from PubChem (CID 91023965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).