CID 123444386

C12H21BNS — CID 123444386

IUPAC—
SMILESCCC(C)N([B]c1cccs1)C(C)CC
InChIInChI=1S/C12H21BNS/c1-5-10(3)14(11(4)6-2)13-12-8-7-9-15-12/h7-11H,5-6H2,1-4H3
InChIKeyCURWSIGOMCFJHJ-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.89
Rot. Bonds6

About CID 123444386

CID 123444386 (PubChem CID 123444386) has the molecular formula C12H21BNS and a molecular weight of 222.19 g/mol.

Molecular Properties

Compound NameCID 123444386
PubChem CID123444386
Molecular FormulaC12H21BNS
Molecular Weight222.19 g/mol
Exact Mass222.15
IUPAC Name—
SMILESCCC(C)N([B]c1cccs1)C(C)CC
InChIInChI=1S/C12H21BNS/c1-5-10(3)14(11(4)6-2)13-12-8-7-9-15-12/h7-11H,5-6H2,1-4H3
InChIKeyCURWSIGOMCFJHJ-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 123444386?
The IUPAC name of CID 123444386 (CID 123444386) is not available.
What is the SMILES notation for CID 123444386?
The canonical SMILES for CID 123444386 is CCC(C)N([B]c1cccs1)C(C)CC.
What is the InChIKey of CID 123444386?
The InChIKey is CURWSIGOMCFJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BNS/c1-5-10(3)14(11(4)6-2)13-12-8-7-9-15-12/h7-11H,5-6H2,1-4H3.
What are the key properties of CID 123444386?
CID 123444386 has a molecular weight of 222.19 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123444386 is sourced from PubChem (CID 123444386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).