CID 18472289

C4H3BS — CID 18472289

IUPAC—
SMILES[B]c1ccsc1
InChIInChI=1S/C4H3BS/c5-4-1-2-6-3-4/h1-3H
InChIKeyJHRWDQXTEHRMPA-UHFFFAOYSA-N
MW93.95 g/mol
LogP0.54
Rot. Bonds

About CID 18472289

CID 18472289 (PubChem CID 18472289) has the molecular formula C4H3BS and a molecular weight of 93.95 g/mol.

Molecular Properties

Compound NameCID 18472289
PubChem CID18472289
Molecular FormulaC4H3BS
Molecular Weight93.95 g/mol
Exact Mass94.00
IUPAC Name—
SMILES[B]c1ccsc1
InChIInChI=1S/C4H3BS/c5-4-1-2-6-3-4/h1-3H
InChIKeyJHRWDQXTEHRMPA-UHFFFAOYSA-N
XLogP0.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.95
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiophene
CID 8030
3-Methylthiophene
CID 12024
2-Thiophenethiol
CID 522674
3-Thiophenethiol
CID 82202
3-(Methylthio)thiophene
CID 519806
2-Thiopheneboronic acid
CID 2733960
2-Iodothiophene
CID 18921
Thiophene-3-boronic acid
CID 581760
Chloro-2-thienylmercury
CID 79961
3-Iodothiophene
CID 66332
2-(Methylthio)thiophene
CID 79844
2-Fluorothiophene
CID 136243

Frequently Asked Questions

What is the IUPAC name of CID 18472289?
The IUPAC name of CID 18472289 (CID 18472289) is not available.
What is the SMILES notation for CID 18472289?
The canonical SMILES for CID 18472289 is [B]c1ccsc1.
What is the InChIKey of CID 18472289?
The InChIKey is JHRWDQXTEHRMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BS/c5-4-1-2-6-3-4/h1-3H.
What are the key properties of CID 18472289?
CID 18472289 has a molecular weight of 93.95 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18472289 is sourced from PubChem (CID 18472289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).