CID 88874029

C13H19BOS — CID 88874029

IUPAC—
SMILES[B]/C(C=C(C)C)=C(\C=C(\CO)SC)C(=C)C
InChIInChI=1S/C13H19BOS/c1-9(2)6-13(14)12(10(3)4)7-11(8-15)16-5/h6-7,15H,3,8H2,1-2,4-5H3/b11-7-,13-12+
InChIKeyDGEUXEFIORUWKL-JFJOJTIFSA-N
MW234.17 g/mol
LogP3.19
Rot. Bonds5

About CID 88874029

CID 88874029 (PubChem CID 88874029) has the molecular formula C13H19BOS and a molecular weight of 234.17 g/mol.

Molecular Properties

Compound NameCID 88874029
PubChem CID88874029
Molecular FormulaC13H19BOS
Molecular Weight234.17 g/mol
Exact Mass234.12
IUPAC Name—
SMILES[B]/C(C=C(C)C)=C(\C=C(\CO)SC)C(=C)C
InChIInChI=1S/C13H19BOS/c1-9(2)6-13(14)12(10(3)4)7-11(8-15)16-5/h6-7,15H,3,8H2,1-2,4-5H3/b11-7-,13-12+
InChIKeyDGEUXEFIORUWKL-JFJOJTIFSA-N
XLogP3.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88874029?
The IUPAC name of CID 88874029 (CID 88874029) is not available.
What is the SMILES notation for CID 88874029?
The canonical SMILES for CID 88874029 is [B]/C(C=C(C)C)=C(\C=C(\CO)SC)C(=C)C.
What is the InChIKey of CID 88874029?
The InChIKey is DGEUXEFIORUWKL-JFJOJTIFSA-N. The full InChI is InChI=1S/C13H19BOS/c1-9(2)6-13(14)12(10(3)4)7-11(8-15)16-5/h6-7,15H,3,8H2,1-2,4-5H3/b11-7-,13-12+.
What are the key properties of CID 88874029?
CID 88874029 has a molecular weight of 234.17 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88874029 is sourced from PubChem (CID 88874029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).