CID 170710448

C12H28BO4PS3 — CID 170710448

IUPAC—
SMILESCO.CO.[B]CCCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C10H20BO2PS3.2CH4O/c1-8-9(10(2,3)17-16-8)13-14(15)12-7-5-4-6-11;2*1-2/h8-9,15H,4-7H2,1-3H3;2*2H,1H3
InChIKeyCOFUEALPMYPNCU-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.69
Rot. Bonds7

About CID 170710448

CID 170710448 (PubChem CID 170710448) has the molecular formula C12H28BO4PS3 and a molecular weight of 374.34 g/mol.

Molecular Properties

Compound NameCID 170710448
PubChem CID170710448
Molecular FormulaC12H28BO4PS3
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name—
SMILESCO.CO.[B]CCCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C10H20BO2PS3.2CH4O/c1-8-9(10(2,3)17-16-8)13-14(15)12-7-5-4-6-11;2*1-2/h8-9,15H,4-7H2,1-3H3;2*2H,1H3
InChIKeyCOFUEALPMYPNCU-UHFFFAOYSA-N
XLogP3.69
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.69
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 170710448?
The IUPAC name of CID 170710448 (CID 170710448) is not available.
What is the SMILES notation for CID 170710448?
The canonical SMILES for CID 170710448 is CO.CO.[B]CCCCOP(S)OC1C(C)SSC1(C)C.
What is the InChIKey of CID 170710448?
The InChIKey is COFUEALPMYPNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BO2PS3.2CH4O/c1-8-9(10(2,3)17-16-8)13-14(15)12-7-5-4-6-11;2*1-2/h8-9,15H,4-7H2,1-3H3;2*2H,1H3.
What are the key properties of CID 170710448?
CID 170710448 has a molecular weight of 374.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170710448 is sourced from PubChem (CID 170710448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).