CID 89468861

C7H15BNS — CID 89468861

IUPAC—
SMILESC=C([B]C)[C@@H](N)CCSC
InChIInChI=1S/C7H15BNS/c1-6(8-2)7(9)4-5-10-3/h7H,1,4-5,9H2,2-3H3/t7-/m0/s1
InChIKeyNIDGZIVTWSXLQE-ZETCQYMHSA-N
MW156.08 g/mol
LogP1.33
Rot. Bonds5

About CID 89468861

CID 89468861 (PubChem CID 89468861) has the molecular formula C7H15BNS and a molecular weight of 156.08 g/mol.

Molecular Properties

Compound NameCID 89468861
PubChem CID89468861
Molecular FormulaC7H15BNS
Molecular Weight156.08 g/mol
Exact Mass156.10
IUPAC Name—
SMILESC=C([B]C)[C@@H](N)CCSC
InChIInChI=1S/C7H15BNS/c1-6(8-2)7(9)4-5-10-3/h7H,1,4-5,9H2,2-3H3/t7-/m0/s1
InChIKeyNIDGZIVTWSXLQE-ZETCQYMHSA-N
XLogP1.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.08
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89468861?
The IUPAC name of CID 89468861 (CID 89468861) is not available.
What is the SMILES notation for CID 89468861?
The canonical SMILES for CID 89468861 is C=C([B]C)[C@@H](N)CCSC.
What is the InChIKey of CID 89468861?
The InChIKey is NIDGZIVTWSXLQE-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15BNS/c1-6(8-2)7(9)4-5-10-3/h7H,1,4-5,9H2,2-3H3/t7-/m0/s1.
What are the key properties of CID 89468861?
CID 89468861 has a molecular weight of 156.08 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89468861 is sourced from PubChem (CID 89468861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).