CID 59140687

C8H13BOS — CID 59140687

IUPAC—
SMILES[B][C@@H]1O[C@]2(CC)CS[C@H]1C2C
InChIInChI=1S/C8H13BOS/c1-3-8-4-11-6(5(8)2)7(9)10-8/h5-7H,3-4H2,1-2H3/t5?,6-,7+,8+/m0/s1
InChIKeyCCRKLMUXRJDMMK-UNYLCCJPSA-N
MW168.07 g/mol
LogP1.41
Rot. Bonds1

About CID 59140687

CID 59140687 (PubChem CID 59140687) has the molecular formula C8H13BOS and a molecular weight of 168.07 g/mol.

Molecular Properties

Compound NameCID 59140687
PubChem CID59140687
Molecular FormulaC8H13BOS
Molecular Weight168.07 g/mol
Exact Mass168.08
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(CC)CS[C@H]1C2C
InChIInChI=1S/C8H13BOS/c1-3-8-4-11-6(5(8)2)7(9)10-8/h5-7H,3-4H2,1-2H3/t5?,6-,7+,8+/m0/s1
InChIKeyCCRKLMUXRJDMMK-UNYLCCJPSA-N
XLogP1.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.07
LogP ≤ 51.41
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 59140687?
The IUPAC name of CID 59140687 (CID 59140687) is not available.
What is the SMILES notation for CID 59140687?
The canonical SMILES for CID 59140687 is [B][C@@H]1O[C@]2(CC)CS[C@H]1C2C.
What is the InChIKey of CID 59140687?
The InChIKey is CCRKLMUXRJDMMK-UNYLCCJPSA-N. The full InChI is InChI=1S/C8H13BOS/c1-3-8-4-11-6(5(8)2)7(9)10-8/h5-7H,3-4H2,1-2H3/t5?,6-,7+,8+/m0/s1.
What are the key properties of CID 59140687?
CID 59140687 has a molecular weight of 168.07 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59140687 is sourced from PubChem (CID 59140687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).