CID 91125880

C11H15BNS — CID 91125880

IUPAC—
SMILESC=C(C)c1ccc(C)c(C)c1.[B]=NS
InChIInChI=1S/C11H14.BHNS/c1-8(2)11-6-5-9(3)10(4)7-11;1-2-3/h5-7H,1H2,2-4H3;3H
InChIKeyRMRRZHXUJYBTSA-UHFFFAOYSA-N
MW204.13 g/mol
LogP3.52
Rot. Bonds1

About CID 91125880

CID 91125880 (PubChem CID 91125880) has the molecular formula C11H15BNS and a molecular weight of 204.13 g/mol.

Molecular Properties

Compound NameCID 91125880
PubChem CID91125880
Molecular FormulaC11H15BNS
Molecular Weight204.13 g/mol
Exact Mass204.10
IUPAC Name—
SMILESC=C(C)c1ccc(C)c(C)c1.[B]=NS
InChIInChI=1S/C11H14.BHNS/c1-8(2)11-6-5-9(3)10(4)7-11;1-2-3/h5-7H,1H2,2-4H3;3H
InChIKeyRMRRZHXUJYBTSA-UHFFFAOYSA-N
XLogP3.52
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.13
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 91125880?
The IUPAC name of CID 91125880 (CID 91125880) is not available.
What is the SMILES notation for CID 91125880?
The canonical SMILES for CID 91125880 is C=C(C)c1ccc(C)c(C)c1.[B]=NS.
What is the InChIKey of CID 91125880?
The InChIKey is RMRRZHXUJYBTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.BHNS/c1-8(2)11-6-5-9(3)10(4)7-11;1-2-3/h5-7H,1H2,2-4H3;3H.
What are the key properties of CID 91125880?
CID 91125880 has a molecular weight of 204.13 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91125880 is sourced from PubChem (CID 91125880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).