CID 170710437

C14H34BO4PS3 — CID 170710437

IUPAC—
SMILESCC.CO.CO.[B]CCCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C10H20BO2PS3.C2H6.2CH4O/c1-8-9(10(2,3)17-16-8)13-14(15)12-7-5-4-6-11;3*1-2/h8-9,15H,4-7H2,1-3H3;1-2H3;2*2H,1H3
InChIKeyCPXDVBAIQSVLTD-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.72
Rot. Bonds7

About CID 170710437

CID 170710437 (PubChem CID 170710437) has the molecular formula C14H34BO4PS3 and a molecular weight of 404.41 g/mol.

Molecular Properties

Compound NameCID 170710437
PubChem CID170710437
Molecular FormulaC14H34BO4PS3
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name—
SMILESCC.CO.CO.[B]CCCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C10H20BO2PS3.C2H6.2CH4O/c1-8-9(10(2,3)17-16-8)13-14(15)12-7-5-4-6-11;3*1-2/h8-9,15H,4-7H2,1-3H3;1-2H3;2*2H,1H3
InChIKeyCPXDVBAIQSVLTD-UHFFFAOYSA-N
XLogP4.72
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.72
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 170710437?
The IUPAC name of CID 170710437 (CID 170710437) is not available.
What is the SMILES notation for CID 170710437?
The canonical SMILES for CID 170710437 is CC.CO.CO.[B]CCCCOP(S)OC1C(C)SSC1(C)C.
What is the InChIKey of CID 170710437?
The InChIKey is CPXDVBAIQSVLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BO2PS3.C2H6.2CH4O/c1-8-9(10(2,3)17-16-8)13-14(15)12-7-5-4-6-11;3*1-2/h8-9,15H,4-7H2,1-3H3;1-2H3;2*2H,1H3.
What are the key properties of CID 170710437?
CID 170710437 has a molecular weight of 404.41 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170710437 is sourced from PubChem (CID 170710437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).