CID 123368147

C6H7BS2 — CID 123368147

IUPAC—
SMILES[B]c1cc(CC)c(S)s1
InChIInChI=1S/C6H7BS2/c1-2-4-3-5(7)9-6(4)8/h3,8H,2H2,1H3
InChIKeyAAANIGNGHHXNSL-UHFFFAOYSA-N
MW154.07 g/mol
LogP1.39
Rot. Bonds1

About CID 123368147

CID 123368147 (PubChem CID 123368147) has the molecular formula C6H7BS2 and a molecular weight of 154.07 g/mol.

Molecular Properties

Compound NameCID 123368147
PubChem CID123368147
Molecular FormulaC6H7BS2
Molecular Weight154.07 g/mol
Exact Mass154.01
IUPAC Name—
SMILES[B]c1cc(CC)c(S)s1
InChIInChI=1S/C6H7BS2/c1-2-4-3-5(7)9-6(4)8/h3,8H,2H2,1H3
InChIKeyAAANIGNGHHXNSL-UHFFFAOYSA-N
XLogP1.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.07
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 123368147?
The IUPAC name of CID 123368147 (CID 123368147) is not available.
What is the SMILES notation for CID 123368147?
The canonical SMILES for CID 123368147 is [B]c1cc(CC)c(S)s1.
What is the InChIKey of CID 123368147?
The InChIKey is AAANIGNGHHXNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BS2/c1-2-4-3-5(7)9-6(4)8/h3,8H,2H2,1H3.
What are the key properties of CID 123368147?
CID 123368147 has a molecular weight of 154.07 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123368147 is sourced from PubChem (CID 123368147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).