5-ethenyl-2-methylborinine-3-thiol

C8H9BS — CID 143264461

IUPAC5-ethenyl-2-methylborinine-3-thiol
SMILESC=Cc1cbc(C)c(S)c1
InChIInChI=1S/C8H9BS/c1-3-7-4-8(10)6(2)9-5-7/h3-5,10H,1H2,2H3
InChIKeyVFLQJXHYWQIDKH-UHFFFAOYSA-N
MW148.04 g/mol
LogP2.26
Rot. Bonds1

About 5-ethenyl-2-methylborinine-3-thiol

5-ethenyl-2-methylborinine-3-thiol (PubChem CID 143264461) has the molecular formula C8H9BS and a molecular weight of 148.04 g/mol. Its IUPAC name is 5-ethenyl-2-methylborinine-3-thiol.

Molecular Properties

Compound Name5-ethenyl-2-methylborinine-3-thiol
PubChem CID143264461
Molecular FormulaC8H9BS
Molecular Weight148.04 g/mol
Exact Mass148.05
IUPAC Name5-ethenyl-2-methylborinine-3-thiol
SMILESC=Cc1cbc(C)c(S)c1
InChIInChI=1S/C8H9BS/c1-3-7-4-8(10)6(2)9-5-7/h3-5,10H,1H2,2H3
InChIKeyVFLQJXHYWQIDKH-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.04
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-methylborinine-3-thiol?
The IUPAC name of 5-ethenyl-2-methylborinine-3-thiol (CID 143264461) is 5-ethenyl-2-methylborinine-3-thiol.
What is the SMILES notation for 5-ethenyl-2-methylborinine-3-thiol?
The canonical SMILES for 5-ethenyl-2-methylborinine-3-thiol is C=Cc1cbc(C)c(S)c1.
What is the InChIKey of 5-ethenyl-2-methylborinine-3-thiol?
The InChIKey is VFLQJXHYWQIDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BS/c1-3-7-4-8(10)6(2)9-5-7/h3-5,10H,1H2,2H3.
What are the key properties of 5-ethenyl-2-methylborinine-3-thiol?
5-ethenyl-2-methylborinine-3-thiol has a molecular weight of 148.04 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-methylborinine-3-thiol is sourced from PubChem (CID 143264461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).