CID 70947779

C12H20BN2O2S — CID 70947779

IUPAC—
SMILESC[B]c1cnc(N(C(=O)OC(C)(C)C)C(C)C)s1
InChIInChI=1S/C12H20BN2O2S/c1-8(2)15(11(16)17-12(3,4)5)10-14-7-9(13-6)18-10/h7-8H,1-6H3
InChIKeyWXRWJBCQPXUZSH-UHFFFAOYSA-N
MW267.18 g/mol
LogP2.67
Rot. Bonds3

About CID 70947779

CID 70947779 (PubChem CID 70947779) has the molecular formula C12H20BN2O2S and a molecular weight of 267.18 g/mol.

Molecular Properties

Compound NameCID 70947779
PubChem CID70947779
Molecular FormulaC12H20BN2O2S
Molecular Weight267.18 g/mol
Exact Mass267.13
IUPAC Name—
SMILESC[B]c1cnc(N(C(=O)OC(C)(C)C)C(C)C)s1
InChIInChI=1S/C12H20BN2O2S/c1-8(2)15(11(16)17-12(3,4)5)10-14-7-9(13-6)18-10/h7-8H,1-6H3
InChIKeyWXRWJBCQPXUZSH-UHFFFAOYSA-N
XLogP2.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 70947779?
The IUPAC name of CID 70947779 (CID 70947779) is not available.
What is the SMILES notation for CID 70947779?
The canonical SMILES for CID 70947779 is C[B]c1cnc(N(C(=O)OC(C)(C)C)C(C)C)s1.
What is the InChIKey of CID 70947779?
The InChIKey is WXRWJBCQPXUZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN2O2S/c1-8(2)15(11(16)17-12(3,4)5)10-14-7-9(13-6)18-10/h7-8H,1-6H3.
What are the key properties of CID 70947779?
CID 70947779 has a molecular weight of 267.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70947779 is sourced from PubChem (CID 70947779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).