CID 91183789

C16H19BN2O5S — CID 91183789

IUPAC—
SMILES[B]C(=O)N(C)CCCOc1cc(Cc2sc(=O)[nH]c2O)ccc1OC
InChIInChI=1S/C16H19BN2O5S/c1-19(15(17)21)6-3-7-24-12-8-10(4-5-11(12)23-2)9-13-14(20)18-16(22)25-13/h4-5,8,20H,3,6-7,9H2,1-2H3,(H,18,22)
InChIKeyHPXCIRJSTQLYLE-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.73
Rot. Bonds8

About CID 91183789

CID 91183789 (PubChem CID 91183789) has the molecular formula C16H19BN2O5S and a molecular weight of 362.22 g/mol.

Molecular Properties

Compound NameCID 91183789
PubChem CID91183789
Molecular FormulaC16H19BN2O5S
Molecular Weight362.22 g/mol
Exact Mass362.11
IUPAC Name—
SMILES[B]C(=O)N(C)CCCOc1cc(Cc2sc(=O)[nH]c2O)ccc1OC
InChIInChI=1S/C16H19BN2O5S/c1-19(15(17)21)6-3-7-24-12-8-10(4-5-11(12)23-2)9-13-14(20)18-16(22)25-13/h4-5,8,20H,3,6-7,9H2,1-2H3,(H,18,22)
InChIKeyHPXCIRJSTQLYLE-UHFFFAOYSA-N
XLogP1.73
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91183789?
The IUPAC name of CID 91183789 (CID 91183789) is not available.
What is the SMILES notation for CID 91183789?
The canonical SMILES for CID 91183789 is [B]C(=O)N(C)CCCOc1cc(Cc2sc(=O)[nH]c2O)ccc1OC.
What is the InChIKey of CID 91183789?
The InChIKey is HPXCIRJSTQLYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O5S/c1-19(15(17)21)6-3-7-24-12-8-10(4-5-11(12)23-2)9-13-14(20)18-16(22)25-13/h4-5,8,20H,3,6-7,9H2,1-2H3,(H,18,22).
What are the key properties of CID 91183789?
CID 91183789 has a molecular weight of 362.22 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91183789 is sourced from PubChem (CID 91183789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).