CID 155578759

C22H30BNO2S2 — CID 155578759

IUPAC—
SMILESSCc1ccccc1.[B]C(O)(CCCCCSCc1ccccc1)CC(N)=O
InChIInChI=1S/C15H22BNO2S.C7H8S/c16-15(19,11-14(17)18)9-5-2-6-10-20-12-13-7-3-1-4-8-13;8-6-7-4-2-1-3-5-7/h1,3-4,7-8,19H,2,5-6,9-12H2,(H2,17,18);1-5,8H,6H2
InChIKeyRJENHKWJYWUIRI-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.33
Rot. Bonds11

About CID 155578759

CID 155578759 (PubChem CID 155578759) has the molecular formula C22H30BNO2S2 and a molecular weight of 415.43 g/mol.

Molecular Properties

Compound NameCID 155578759
PubChem CID155578759
Molecular FormulaC22H30BNO2S2
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Name—
SMILESSCc1ccccc1.[B]C(O)(CCCCCSCc1ccccc1)CC(N)=O
InChIInChI=1S/C15H22BNO2S.C7H8S/c16-15(19,11-14(17)18)9-5-2-6-10-20-12-13-7-3-1-4-8-13;8-6-7-4-2-1-3-5-7/h1,3-4,7-8,19H,2,5-6,9-12H2,(H2,17,18);1-5,8H,6H2
InChIKeyRJENHKWJYWUIRI-UHFFFAOYSA-N
XLogP4.33
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155578759?
The IUPAC name of CID 155578759 (CID 155578759) is not available.
What is the SMILES notation for CID 155578759?
The canonical SMILES for CID 155578759 is SCc1ccccc1.[B]C(O)(CCCCCSCc1ccccc1)CC(N)=O.
What is the InChIKey of CID 155578759?
The InChIKey is RJENHKWJYWUIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO2S.C7H8S/c16-15(19,11-14(17)18)9-5-2-6-10-20-12-13-7-3-1-4-8-13;8-6-7-4-2-1-3-5-7/h1,3-4,7-8,19H,2,5-6,9-12H2,(H2,17,18);1-5,8H,6H2.
What are the key properties of CID 155578759?
CID 155578759 has a molecular weight of 415.43 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578759 is sourced from PubChem (CID 155578759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).