CID 88572243

C7H13BO2S — CID 88572243

IUPAC—
SMILES[B][C@H]1C[C@@H](C)[C@@](CO)(CS)O1
InChIInChI=1S/C7H13BO2S/c1-5-2-6(8)10-7(5,3-9)4-11/h5-6,9,11H,2-4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyUQIVRTZZCVYMBU-FSDSQADBSA-N
MW172.06 g/mol
LogP0.20
Rot. Bonds2

About CID 88572243

CID 88572243 (PubChem CID 88572243) has the molecular formula C7H13BO2S and a molecular weight of 172.06 g/mol.

Molecular Properties

Compound NameCID 88572243
PubChem CID88572243
Molecular FormulaC7H13BO2S
Molecular Weight172.06 g/mol
Exact Mass172.07
IUPAC Name—
SMILES[B][C@H]1C[C@@H](C)[C@@](CO)(CS)O1
InChIInChI=1S/C7H13BO2S/c1-5-2-6(8)10-7(5,3-9)4-11/h5-6,9,11H,2-4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyUQIVRTZZCVYMBU-FSDSQADBSA-N
XLogP0.20
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.06
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88572243?
The IUPAC name of CID 88572243 (CID 88572243) is not available.
What is the SMILES notation for CID 88572243?
The canonical SMILES for CID 88572243 is [B][C@H]1C[C@@H](C)[C@@](CO)(CS)O1.
What is the InChIKey of CID 88572243?
The InChIKey is UQIVRTZZCVYMBU-FSDSQADBSA-N. The full InChI is InChI=1S/C7H13BO2S/c1-5-2-6(8)10-7(5,3-9)4-11/h5-6,9,11H,2-4H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of CID 88572243?
CID 88572243 has a molecular weight of 172.06 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88572243 is sourced from PubChem (CID 88572243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).