CID 178016458

C6H11BO3S — CID 178016458

IUPAC—
SMILES[B]C1OC(CS)C(OC)C1O
InChIInChI=1S/C6H11BO3S/c1-9-5-3(2-11)10-6(7)4(5)8/h3-6,8,11H,2H2,1H3
InChIKeyZVDPUCVAOCUYKY-UHFFFAOYSA-N
MW174.03 g/mol
LogP-0.81
Rot. Bonds2

About CID 178016458

CID 178016458 (PubChem CID 178016458) has the molecular formula C6H11BO3S and a molecular weight of 174.03 g/mol.

Molecular Properties

Compound NameCID 178016458
PubChem CID178016458
Molecular FormulaC6H11BO3S
Molecular Weight174.03 g/mol
Exact Mass174.05
IUPAC Name—
SMILES[B]C1OC(CS)C(OC)C1O
InChIInChI=1S/C6H11BO3S/c1-9-5-3(2-11)10-6(7)4(5)8/h3-6,8,11H,2H2,1H3
InChIKeyZVDPUCVAOCUYKY-UHFFFAOYSA-N
XLogP-0.81
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 130917803
(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721467
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
CID 89182472
CID 89182472
5-ethyl-4-methoxyoxolane-2,3-diol
CID 74429889
(2S,3S,4R,5R,6S,7S)-7-(hydroxymethyl)-6-methoxyoxepane-2,3,4,5-tetrol
CID 90798926
CID 20741832
CID 20741832
CID 159888747
CID 159888747
(2S,5R)-3,5-dimethoxy-2,6-dimethyloxan-4-ol
CID 129044489
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
(2R,3S,4S,5R,6S)-5-methoxy-6-(methoxymethyl)oxane-2,3,4-triol
CID 125028190
(2R,3S,4R,5S,6S)-6-(iodomethyl)-5-methoxyoxane-2,3,4-triol
CID 141014802

Frequently Asked Questions

What is the IUPAC name of CID 178016458?
The IUPAC name of CID 178016458 (CID 178016458) is not available.
What is the SMILES notation for CID 178016458?
The canonical SMILES for CID 178016458 is [B]C1OC(CS)C(OC)C1O.
What is the InChIKey of CID 178016458?
The InChIKey is ZVDPUCVAOCUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO3S/c1-9-5-3(2-11)10-6(7)4(5)8/h3-6,8,11H,2H2,1H3.
What are the key properties of CID 178016458?
CID 178016458 has a molecular weight of 174.03 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178016458 is sourced from PubChem (CID 178016458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).