CID 161408151

C9H17BO2PS2+ — CID 161408151

IUPAC—
SMILES[B][C@@H]1O[C@](C)(CS[P+](C)=S)[C@H](C)C1OC
InChIInChI=1S/C9H17BO2PS2/c1-6-7(11-3)8(10)12-9(6,2)5-15-13(4)14/h6-8H,5H2,1-4H3/q+1/t6-,7?,8-,9-/m1/s1
InChIKeyAQAZBRDEVROVFP-CWWFFFCGSA-N
MW263.15 g/mol
LogP2.14
Rot. Bonds4

About CID 161408151

CID 161408151 (PubChem CID 161408151) has the molecular formula C9H17BO2PS2+ and a molecular weight of 263.15 g/mol.

Molecular Properties

Compound NameCID 161408151
PubChem CID161408151
Molecular FormulaC9H17BO2PS2+
Molecular Weight263.15 g/mol
Exact Mass263.05
IUPAC Name—
SMILES[B][C@@H]1O[C@](C)(CS[P+](C)=S)[C@H](C)C1OC
InChIInChI=1S/C9H17BO2PS2/c1-6-7(11-3)8(10)12-9(6,2)5-15-13(4)14/h6-8H,5H2,1-4H3/q+1/t6-,7?,8-,9-/m1/s1
InChIKeyAQAZBRDEVROVFP-CWWFFFCGSA-N
XLogP2.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 52.14
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 161408151?
The IUPAC name of CID 161408151 (CID 161408151) is not available.
What is the SMILES notation for CID 161408151?
The canonical SMILES for CID 161408151 is [B][C@@H]1O[C@](C)(CS[P+](C)=S)[C@H](C)C1OC.
What is the InChIKey of CID 161408151?
The InChIKey is AQAZBRDEVROVFP-CWWFFFCGSA-N. The full InChI is InChI=1S/C9H17BO2PS2/c1-6-7(11-3)8(10)12-9(6,2)5-15-13(4)14/h6-8H,5H2,1-4H3/q+1/t6-,7?,8-,9-/m1/s1.
What are the key properties of CID 161408151?
CID 161408151 has a molecular weight of 263.15 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161408151 is sourced from PubChem (CID 161408151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).