CID 168921774

C14H26BO2S — CID 168921774

IUPAC—
SMILESCCC(C)CC(=O)/C=C/[B]OC(C)(C)C(C)(C)S
InChIInChI=1S/C14H26BO2S/c1-7-11(2)10-12(16)8-9-15-17-13(3,4)14(5,6)18/h8-9,11,18H,7,10H2,1-6H3/b9-8+
InChIKeyCDFYGIVLSMJNNO-CMDGGOBGSA-N
MW269.24 g/mol
LogP3.63
Rot. Bonds8

About CID 168921774

CID 168921774 (PubChem CID 168921774) has the molecular formula C14H26BO2S and a molecular weight of 269.24 g/mol.

Molecular Properties

Compound NameCID 168921774
PubChem CID168921774
Molecular FormulaC14H26BO2S
Molecular Weight269.24 g/mol
Exact Mass269.17
IUPAC Name—
SMILESCCC(C)CC(=O)/C=C/[B]OC(C)(C)C(C)(C)S
InChIInChI=1S/C14H26BO2S/c1-7-11(2)10-12(16)8-9-15-17-13(3,4)14(5,6)18/h8-9,11,18H,7,10H2,1-6H3/b9-8+
InChIKeyCDFYGIVLSMJNNO-CMDGGOBGSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168921774?
The IUPAC name of CID 168921774 (CID 168921774) is not available.
What is the SMILES notation for CID 168921774?
The canonical SMILES for CID 168921774 is CCC(C)CC(=O)/C=C/[B]OC(C)(C)C(C)(C)S.
What is the InChIKey of CID 168921774?
The InChIKey is CDFYGIVLSMJNNO-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H26BO2S/c1-7-11(2)10-12(16)8-9-15-17-13(3,4)14(5,6)18/h8-9,11,18H,7,10H2,1-6H3/b9-8+.
What are the key properties of CID 168921774?
CID 168921774 has a molecular weight of 269.24 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168921774 is sourced from PubChem (CID 168921774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).