CID 174085320

C8H16BO3PS — CID 174085320

IUPAC—
SMILES[B][C@H]1C[C@H](O[P@](C)(=O)SC)[C@@H](CC)O1
InChIInChI=1S/C8H16BO3PS/c1-4-6-7(5-8(9)11-6)12-13(2,10)14-3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,13+/m1/s1
InChIKeyRMPFQUMIHMLMPN-LJYOZPSBSA-N
MW234.07 g/mol
LogP2.25
Rot. Bonds4

About CID 174085320

CID 174085320 (PubChem CID 174085320) has the molecular formula C8H16BO3PS and a molecular weight of 234.07 g/mol.

Molecular Properties

Compound NameCID 174085320
PubChem CID174085320
Molecular FormulaC8H16BO3PS
Molecular Weight234.07 g/mol
Exact Mass234.07
IUPAC Name—
SMILES[B][C@H]1C[C@H](O[P@](C)(=O)SC)[C@@H](CC)O1
InChIInChI=1S/C8H16BO3PS/c1-4-6-7(5-8(9)11-6)12-13(2,10)14-3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,13+/m1/s1
InChIKeyRMPFQUMIHMLMPN-LJYOZPSBSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.07
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174085320?
The IUPAC name of CID 174085320 (CID 174085320) is not available.
What is the SMILES notation for CID 174085320?
The canonical SMILES for CID 174085320 is [B][C@H]1C[C@H](O[P@](C)(=O)SC)[C@@H](CC)O1.
What is the InChIKey of CID 174085320?
The InChIKey is RMPFQUMIHMLMPN-LJYOZPSBSA-N. The full InChI is InChI=1S/C8H16BO3PS/c1-4-6-7(5-8(9)11-6)12-13(2,10)14-3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,13+/m1/s1.
What are the key properties of CID 174085320?
CID 174085320 has a molecular weight of 234.07 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174085320 is sourced from PubChem (CID 174085320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).