CID 154603491

C7H13BO3S — CID 154603491

IUPAC—
SMILES[B][C@@H]1S[C@H](COC)[C@H](OC)C1O
InChIInChI=1S/C7H13BO3S/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7,9H,3H2,1-2H3/t4-,5?,6+,7-/m1/s1
InChIKeyZAGLFBPOBDLKMR-ZFGFBIEISA-N
MW188.06 g/mol
LogP-0.38
Rot. Bonds3

About CID 154603491

CID 154603491 (PubChem CID 154603491) has the molecular formula C7H13BO3S and a molecular weight of 188.06 g/mol.

Molecular Properties

Compound NameCID 154603491
PubChem CID154603491
Molecular FormulaC7H13BO3S
Molecular Weight188.06 g/mol
Exact Mass188.07
IUPAC Name—
SMILES[B][C@@H]1S[C@H](COC)[C@H](OC)C1O
InChIInChI=1S/C7H13BO3S/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7,9H,3H2,1-2H3/t4-,5?,6+,7-/m1/s1
InChIKeyZAGLFBPOBDLKMR-ZFGFBIEISA-N
XLogP-0.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.06
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 154603491 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-methoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54587740
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052422
(2R,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol
CID 11423684
2-(Hydroxymethyl)tetrahydrothiophene-3,4-diol
CID 18423712
(2R,3S,4S)-2-(hydroxymethyl)-1-methylthiolan-1-ium-3,4-diol iodide
CID 9971555
Ethyl 1-thio-alpha-l-arabinofuranoside
CID 22212527
(2S,3R,4S)-2-(Hydroxymethyl)tetrahydrothiophene-3,4-diol
CID 11062549
(2S,3R,4R)-2-(hydroxymethyl)thiolane-3,4-diol
CID 57681450
(2S,3S,4R)-2-(hydroxymethyl)thiolane-3,4-diol
CID 90746748
(2S,3S,4S)-2-(hydroxymethyl)thiolane-3,4-diol
CID 91074206
CID 90244066
CID 90244066

Frequently Asked Questions

What is the IUPAC name of CID 154603491?
The IUPAC name of CID 154603491 (CID 154603491) is not available.
What is the SMILES notation for CID 154603491?
The canonical SMILES for CID 154603491 is [B][C@@H]1S[C@H](COC)[C@H](OC)C1O.
What is the InChIKey of CID 154603491?
The InChIKey is ZAGLFBPOBDLKMR-ZFGFBIEISA-N. The full InChI is InChI=1S/C7H13BO3S/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7,9H,3H2,1-2H3/t4-,5?,6+,7-/m1/s1.
What are the key properties of CID 154603491?
CID 154603491 has a molecular weight of 188.06 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154603491 is sourced from PubChem (CID 154603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).