CID 59116791

C13H22BO3S — CID 59116791

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)CCC1=O
InChIInChI=1S/C13H22BO3S/c1-5-6-10-7-8-11(15)13(4,17-10)12(2,3)9-16-18-14/h5,10,14H,1,6-9H2,2-4H3/t10-,13-/m1/s1/i14T
InChIKeyBZZJFDAHADBAFK-XUMKBDDBSA-N
MW271.20 g/mol
LogP2.58
Rot. Bonds7

About CID 59116791

CID 59116791 (PubChem CID 59116791) has the molecular formula C13H22BO3S and a molecular weight of 271.20 g/mol.

Molecular Properties

Compound NameCID 59116791
PubChem CID59116791
Molecular FormulaC13H22BO3S
Molecular Weight271.20 g/mol
Exact Mass271.15
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)CCC1=O
InChIInChI=1S/C13H22BO3S/c1-5-6-10-7-8-11(15)13(4,17-10)12(2,3)9-16-18-14/h5,10,14H,1,6-9H2,2-4H3/t10-,13-/m1/s1/i14T
InChIKeyBZZJFDAHADBAFK-XUMKBDDBSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
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 59116791?
The IUPAC name of CID 59116791 (CID 59116791) is not available.
What is the SMILES notation for CID 59116791?
The canonical SMILES for CID 59116791 is [3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)CCC1=O.
What is the InChIKey of CID 59116791?
The InChIKey is BZZJFDAHADBAFK-XUMKBDDBSA-N. The full InChI is InChI=1S/C13H22BO3S/c1-5-6-10-7-8-11(15)13(4,17-10)12(2,3)9-16-18-14/h5,10,14H,1,6-9H2,2-4H3/t10-,13-/m1/s1/i14T.
What are the key properties of CID 59116791?
CID 59116791 has a molecular weight of 271.20 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59116791 is sourced from PubChem (CID 59116791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).