CID 18472567

C5H5BS — CID 18472567

IUPAC—
SMILES[B]c1ccc(C)s1
InChIInChI=1S/C5H5BS/c1-4-2-3-5(6)7-4/h2-3H,1H3
InChIKeyDZGYWDSXMCOFSC-UHFFFAOYSA-N
MW107.97 g/mol
LogP0.85
Rot. Bonds

About CID 18472567

CID 18472567 (PubChem CID 18472567) has the molecular formula C5H5BS and a molecular weight of 107.97 g/mol.

Molecular Properties

Compound NameCID 18472567
PubChem CID18472567
Molecular FormulaC5H5BS
Molecular Weight107.97 g/mol
Exact Mass108.02
IUPAC Name—
SMILES[B]c1ccc(C)s1
InChIInChI=1S/C5H5BS/c1-4-2-3-5(6)7-4/h2-3H,1H3
InChIKeyDZGYWDSXMCOFSC-UHFFFAOYSA-N
XLogP0.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.97
LogP ≤ 50.85
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

ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
2,5-dimethylthiophene;naphthalene
CID 91607393
CID 174366783
CID 174366783
2-methyl-5-(5-methylthiophen-2-yl)selanylthiophene
CID 15472333
2-(diazomethyl)-5-methylthiophene
CID 119092237
2-methyl-5-nitrosothiophene
CID 89250838
(5-methylthiophen-2-yl)methylidenetitanium
CID 19351830
2-[(E)-1,2-difluoro-2-(5-methylthiophen-2-yl)ethenyl]-5-methylthiophene
CID 10912143
2-ethynyl-5-methylthiophene
CID 11007885
2-methyl-5-methylsulfinylthiophene
CID 54320825
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
dimethyl-(5-methylthiophen-2-yl)-sulfanyl-λ4-sulfane
CID 91344391

Frequently Asked Questions

What is the IUPAC name of CID 18472567?
The IUPAC name of CID 18472567 (CID 18472567) is not available.
What is the SMILES notation for CID 18472567?
The canonical SMILES for CID 18472567 is [B]c1ccc(C)s1.
What is the InChIKey of CID 18472567?
The InChIKey is DZGYWDSXMCOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BS/c1-4-2-3-5(6)7-4/h2-3H,1H3.
What are the key properties of CID 18472567?
CID 18472567 has a molecular weight of 107.97 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18472567 is sourced from PubChem (CID 18472567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).