CID 170710402

C11H26BO4PS3 — CID 170710402

IUPAC—
SMILESCO.CO.[B]CCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C9H18BO2PS3.2CH4O/c1-7-8(9(2,3)16-15-7)12-13(14)11-6-4-5-10;2*1-2/h7-8,14H,4-6H2,1-3H3;2*2H,1H3
InChIKeyHQMGIGPOBUWYCT-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.30
Rot. Bonds6

About CID 170710402

CID 170710402 (PubChem CID 170710402) has the molecular formula C11H26BO4PS3 and a molecular weight of 360.31 g/mol.

Molecular Properties

Compound NameCID 170710402
PubChem CID170710402
Molecular FormulaC11H26BO4PS3
Molecular Weight360.31 g/mol
Exact Mass360.08
IUPAC Name—
SMILESCO.CO.[B]CCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C9H18BO2PS3.2CH4O/c1-7-8(9(2,3)16-15-7)12-13(14)11-6-4-5-10;2*1-2/h7-8,14H,4-6H2,1-3H3;2*2H,1H3
InChIKeyHQMGIGPOBUWYCT-UHFFFAOYSA-N
XLogP3.30
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170710402?
The IUPAC name of CID 170710402 (CID 170710402) is not available.
What is the SMILES notation for CID 170710402?
The canonical SMILES for CID 170710402 is CO.CO.[B]CCCOP(S)OC1C(C)SSC1(C)C.
What is the InChIKey of CID 170710402?
The InChIKey is HQMGIGPOBUWYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BO2PS3.2CH4O/c1-7-8(9(2,3)16-15-7)12-13(14)11-6-4-5-10;2*1-2/h7-8,14H,4-6H2,1-3H3;2*2H,1H3.
What are the key properties of CID 170710402?
CID 170710402 has a molecular weight of 360.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170710402 is sourced from PubChem (CID 170710402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).