CID 59116790

C13H24BO3S — CID 59116790

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)CCC1O
InChIInChI=1S/C13H24BO3S/c1-5-6-10-7-8-11(15)13(4,17-10)12(2,3)9-16-18-14/h5,10-11,14-15H,1,6-9H2,2-4H3/t10-,11?,13-/m1/s1/i14T
InChIKeyCCAXJYZGJMWRJB-QSPHLSMSSA-N
MW273.22 g/mol
LogP2.37
Rot. Bonds7

About CID 59116790

CID 59116790 (PubChem CID 59116790) has the molecular formula C13H24BO3S and a molecular weight of 273.22 g/mol.

Molecular Properties

Compound NameCID 59116790
PubChem CID59116790
Molecular FormulaC13H24BO3S
Molecular Weight273.22 g/mol
Exact Mass273.16
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)CCC1O
InChIInChI=1S/C13H24BO3S/c1-5-6-10-7-8-11(15)13(4,17-10)12(2,3)9-16-18-14/h5,10-11,14-15H,1,6-9H2,2-4H3/t10-,11?,13-/m1/s1/i14T
InChIKeyCCAXJYZGJMWRJB-QSPHLSMSSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59116790?
The IUPAC name of CID 59116790 (CID 59116790) is not available.
What is the SMILES notation for CID 59116790?
The canonical SMILES for CID 59116790 is [3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)CCC1O.
What is the InChIKey of CID 59116790?
The InChIKey is CCAXJYZGJMWRJB-QSPHLSMSSA-N. The full InChI is InChI=1S/C13H24BO3S/c1-5-6-10-7-8-11(15)13(4,17-10)12(2,3)9-16-18-14/h5,10-11,14-15H,1,6-9H2,2-4H3/t10-,11?,13-/m1/s1/i14T.
What are the key properties of CID 59116790?
CID 59116790 has a molecular weight of 273.22 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59116790 is sourced from PubChem (CID 59116790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).