CID 123677810

C8H9BNO3S — CID 123677810

IUPAC—
SMILESO=C(CCSC1=C[B]1)N1CCOC1=O
InChIInChI=1S/C8H9BNO3S/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12/h5H,1-4H2
InChIKeySHTOZSBMFXZFNC-UHFFFAOYSA-N
MW210.04 g/mol
LogP0.61
Rot. Bonds4

About CID 123677810

CID 123677810 (PubChem CID 123677810) has the molecular formula C8H9BNO3S and a molecular weight of 210.04 g/mol.

Molecular Properties

Compound NameCID 123677810
PubChem CID123677810
Molecular FormulaC8H9BNO3S
Molecular Weight210.04 g/mol
Exact Mass210.04
IUPAC Name—
SMILESO=C(CCSC1=C[B]1)N1CCOC1=O
InChIInChI=1S/C8H9BNO3S/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12/h5H,1-4H2
InChIKeySHTOZSBMFXZFNC-UHFFFAOYSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-ethylsulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 134995112
CID 58370067
CID 58370067
CID 88919363
CID 88919363
3-[3-(Boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one
CID 162267140

Frequently Asked Questions

What is the IUPAC name of CID 123677810?
The IUPAC name of CID 123677810 (CID 123677810) is not available.
What is the SMILES notation for CID 123677810?
The canonical SMILES for CID 123677810 is O=C(CCSC1=C[B]1)N1CCOC1=O.
What is the InChIKey of CID 123677810?
The InChIKey is SHTOZSBMFXZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BNO3S/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12/h5H,1-4H2.
What are the key properties of CID 123677810?
CID 123677810 has a molecular weight of 210.04 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123677810 is sourced from PubChem (CID 123677810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).