CID 58682558

C6H11BO3S — CID 58682558

IUPAC—
SMILES[B][C@@H]1S[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C6H11BO3S/c1-6(10)4(9)3(2-8)11-5(6)7/h3-5,8-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1
InChIKeyRHBUYIFMCYLMNG-KVTDHHQDSA-N
MW174.03 g/mol
LogP-1.30
Rot. Bonds1

About CID 58682558

CID 58682558 (PubChem CID 58682558) has the molecular formula C6H11BO3S and a molecular weight of 174.03 g/mol.

Molecular Properties

Compound NameCID 58682558
PubChem CID58682558
Molecular FormulaC6H11BO3S
Molecular Weight174.03 g/mol
Exact Mass174.05
IUPAC Name—
SMILES[B][C@@H]1S[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C6H11BO3S/c1-6(10)4(9)3(2-8)11-5(6)7/h3-5,8-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1
InChIKeyRHBUYIFMCYLMNG-KVTDHHQDSA-N
XLogP-1.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
CID 58682563
CID 58682563
(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)thiolane-2,3,4-triol
CID 130918093
(2R,3R,4S,5S,6R)-2-[(E)-(5,5-dimethyl-1,3,4-thiadiazol-2-ylidene)amino]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 11449657
CID 58083608
CID 58083608
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
(2S,3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 59796320
(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol
CID 163826921
(3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 58959143
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
CID 160815925
CID 160815925
[3-(hydroxymethyl)-2,2-dimethylcyclopropyl]methanol
CID 14320848

Frequently Asked Questions

What is the IUPAC name of CID 58682558?
The IUPAC name of CID 58682558 (CID 58682558) is not available.
What is the SMILES notation for CID 58682558?
The canonical SMILES for CID 58682558 is [B][C@@H]1S[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 58682558?
The InChIKey is RHBUYIFMCYLMNG-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H11BO3S/c1-6(10)4(9)3(2-8)11-5(6)7/h3-5,8-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1.
What are the key properties of CID 58682558?
CID 58682558 has a molecular weight of 174.03 g/mol, XLogP of -1.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58682558 is sourced from PubChem (CID 58682558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).