CID 161277125

C8H16B2O4S4 — CID 161277125

IUPAC—
SMILESCCC(S)(S)C(=O)O.CCC(S)(S)C(=O)O.[B].[B]
InChIInChI=1S/2C4H8O2S2.2B/c2*1-2-4(7,8)3(5)6;;/h2*7-8H,2H2,1H3,(H,5,6);;
InChIKeyVEOURDQTSSCOCM-UHFFFAOYSA-N
MW326.10 g/mol
LogP1.31
Rot. Bonds4

About CID 161277125

CID 161277125 (PubChem CID 161277125) has the molecular formula C8H16B2O4S4 and a molecular weight of 326.10 g/mol.

Molecular Properties

Compound NameCID 161277125
PubChem CID161277125
Molecular FormulaC8H16B2O4S4
Molecular Weight326.10 g/mol
Exact Mass326.01
IUPAC Name—
SMILESCCC(S)(S)C(=O)O.CCC(S)(S)C(=O)O.[B].[B]
InChIInChI=1S/2C4H8O2S2.2B/c2*1-2-4(7,8)3(5)6;;/h2*7-8H,2H2,1H3,(H,5,6);;
InChIKeyVEOURDQTSSCOCM-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.10
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161277125?
The IUPAC name of CID 161277125 (CID 161277125) is not available.
What is the SMILES notation for CID 161277125?
The canonical SMILES for CID 161277125 is CCC(S)(S)C(=O)O.CCC(S)(S)C(=O)O.[B].[B].
What is the InChIKey of CID 161277125?
The InChIKey is VEOURDQTSSCOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2S2.2B/c2*1-2-4(7,8)3(5)6;;/h2*7-8H,2H2,1H3,(H,5,6);;.
What are the key properties of CID 161277125?
CID 161277125 has a molecular weight of 326.10 g/mol, XLogP of 1.31, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161277125 is sourced from PubChem (CID 161277125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).