CID 90866464

C9H19BO3PS — CID 90866464

IUPAC—
SMILES[2H]P([B][3H])SOCC1O[C@@H](C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H19BO3PS/c1-5-6(2)9(11)7(3)13-8(5)4-12-15-14-10/h5-11,14H,4H2,1-3H3/t5-,6-,7-,8?,9?,14?/m0/s1/i10T,14D
InChIKeyPVHYBZYMMUDKOC-KLZZTQRESA-N
MW252.12 g/mol
LogP1.48
Rot. Bonds5

About CID 90866464

CID 90866464 (PubChem CID 90866464) has the molecular formula C9H19BO3PS and a molecular weight of 252.12 g/mol.

Molecular Properties

Compound NameCID 90866464
PubChem CID90866464
Molecular FormulaC9H19BO3PS
Molecular Weight252.12 g/mol
Exact Mass252.10
IUPAC Name—
SMILES[2H]P([B][3H])SOCC1O[C@@H](C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H19BO3PS/c1-5-6(2)9(11)7(3)13-8(5)4-12-15-14-10/h5-11,14H,4H2,1-3H3/t5-,6-,7-,8?,9?,14?/m0/s1/i10T,14D
InChIKeyPVHYBZYMMUDKOC-KLZZTQRESA-N
XLogP1.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 90866464 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5R)-6-(hydroxymethyl)-2,4,5-trimethyloxan-3-ol
CID 168899706
(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol
CID 166956634
2-methyl-6-(methylaminomethyl)oxane-3,4,5-triol
CID 91390679
(3R,4R,6S)-2,4,5,6-tetramethyloxan-3-ol
CID 91529675
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
2-(methoxymethyl)-3,4,5-trimethyloxolane
CID 21349670
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
CID 167593044
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292

Frequently Asked Questions

What is the IUPAC name of CID 90866464?
The IUPAC name of CID 90866464 (CID 90866464) is not available.
What is the SMILES notation for CID 90866464?
The canonical SMILES for CID 90866464 is [2H]P([B][3H])SOCC1O[C@@H](C)C(O)[C@@H](C)[C@@H]1C.
What is the InChIKey of CID 90866464?
The InChIKey is PVHYBZYMMUDKOC-KLZZTQRESA-N. The full InChI is InChI=1S/C9H19BO3PS/c1-5-6(2)9(11)7(3)13-8(5)4-12-15-14-10/h5-11,14H,4H2,1-3H3/t5-,6-,7-,8?,9?,14?/m0/s1/i10T,14D.
What are the key properties of CID 90866464?
CID 90866464 has a molecular weight of 252.12 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90866464 is sourced from PubChem (CID 90866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).