CID 59344681

C8H13BOS — CID 59344681

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC)CSC1[C@H]2C
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+/m1/s1
InChIKeyCCRKLMUXRJDMMK-HWBGAQDOSA-N
MW168.07 g/mol
LogP1.41
Rot. Bonds1

About CID 59344681

CID 59344681 (PubChem CID 59344681) has the molecular formula C8H13BOS and a molecular weight of 168.07 g/mol.

Molecular Properties

Compound NameCID 59344681
PubChem CID59344681
Molecular FormulaC8H13BOS
Molecular Weight168.07 g/mol
Exact Mass168.08
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC)CSC1[C@H]2C
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+/m1/s1
InChIKeyCCRKLMUXRJDMMK-HWBGAQDOSA-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 59344681?
The IUPAC name of CID 59344681 (CID 59344681) is not available.
What is the SMILES notation for CID 59344681?
The canonical SMILES for CID 59344681 is [B][C@@H]1O[C@@]2(CC)CSC1[C@H]2C.
What is the InChIKey of CID 59344681?
The InChIKey is CCRKLMUXRJDMMK-HWBGAQDOSA-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+/m1/s1.
What are the key properties of CID 59344681?
CID 59344681 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 59344681 is sourced from PubChem (CID 59344681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).