CID 174031836

C8H15BOS — CID 174031836

IUPAC—
SMILES[B][C@H](OC)C1C[C@@H](CC)CS1
InChIInChI=1S/C8H15BOS/c1-3-6-4-7(11-5-6)8(9)10-2/h6-8H,3-5H2,1-2H3/t6-,7?,8-/m1/s1
InChIKeyNMLDGOFVHRKBDB-OECOWPMFSA-N
MW170.09 g/mol
LogP1.66
Rot. Bonds3

About CID 174031836

CID 174031836 (PubChem CID 174031836) has the molecular formula C8H15BOS and a molecular weight of 170.09 g/mol.

Molecular Properties

Compound NameCID 174031836
PubChem CID174031836
Molecular FormulaC8H15BOS
Molecular Weight170.09 g/mol
Exact Mass170.09
IUPAC Name—
SMILES[B][C@H](OC)C1C[C@@H](CC)CS1
InChIInChI=1S/C8H15BOS/c1-3-6-4-7(11-5-6)8(9)10-2/h6-8H,3-5H2,1-2H3/t6-,7?,8-/m1/s1
InChIKeyNMLDGOFVHRKBDB-OECOWPMFSA-N
XLogP1.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 51.66
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 174031836?
The IUPAC name of CID 174031836 (CID 174031836) is not available.
What is the SMILES notation for CID 174031836?
The canonical SMILES for CID 174031836 is [B][C@H](OC)C1C[C@@H](CC)CS1.
What is the InChIKey of CID 174031836?
The InChIKey is NMLDGOFVHRKBDB-OECOWPMFSA-N. The full InChI is InChI=1S/C8H15BOS/c1-3-6-4-7(11-5-6)8(9)10-2/h6-8H,3-5H2,1-2H3/t6-,7?,8-/m1/s1.
What are the key properties of CID 174031836?
CID 174031836 has a molecular weight of 170.09 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174031836 is sourced from PubChem (CID 174031836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).