CID 89177198

C9H15BOS — CID 89177198

IUPAC—
SMILES[B]C1O[C@@]2(CC)CCSC1C2C
InChIInChI=1S/C9H15BOS/c1-3-9-4-5-12-7(6(9)2)8(10)11-9/h6-8H,3-5H2,1-2H3/t6?,7?,8?,9-/m0/s1
InChIKeyFHEMJANVWNEALG-BCZLUZIISA-N
MW182.10 g/mol
LogP1.80
Rot. Bonds1

About CID 89177198

CID 89177198 (PubChem CID 89177198) has the molecular formula C9H15BOS and a molecular weight of 182.10 g/mol.

Molecular Properties

Compound NameCID 89177198
PubChem CID89177198
Molecular FormulaC9H15BOS
Molecular Weight182.10 g/mol
Exact Mass182.09
IUPAC Name—
SMILES[B]C1O[C@@]2(CC)CCSC1C2C
InChIInChI=1S/C9H15BOS/c1-3-9-4-5-12-7(6(9)2)8(10)11-9/h6-8H,3-5H2,1-2H3/t6?,7?,8?,9-/m0/s1
InChIKeyFHEMJANVWNEALG-BCZLUZIISA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89177198?
The IUPAC name of CID 89177198 (CID 89177198) is not available.
What is the SMILES notation for CID 89177198?
The canonical SMILES for CID 89177198 is [B]C1O[C@@]2(CC)CCSC1C2C.
What is the InChIKey of CID 89177198?
The InChIKey is FHEMJANVWNEALG-BCZLUZIISA-N. The full InChI is InChI=1S/C9H15BOS/c1-3-9-4-5-12-7(6(9)2)8(10)11-9/h6-8H,3-5H2,1-2H3/t6?,7?,8?,9-/m0/s1.
What are the key properties of CID 89177198?
CID 89177198 has a molecular weight of 182.10 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89177198 is sourced from PubChem (CID 89177198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).