CID 165120853

C8H18BNO3S — CID 165120853

IUPAC—
SMILESCC.[B]CC(=O)NC(COC)COS
InChIInChI=1S/C6H12BNO3S.C2H6/c1-10-3-5(4-11-12)8-6(9)2-7;1-2/h5,12H,2-4H2,1H3,(H,8,9);1-2H3
InChIKeyHLJVXGVPEHFADB-UHFFFAOYSA-N
MW219.11 g/mol
LogP0.59
Rot. Bonds6

About CID 165120853

CID 165120853 (PubChem CID 165120853) has the molecular formula C8H18BNO3S and a molecular weight of 219.11 g/mol.

Molecular Properties

Compound NameCID 165120853
PubChem CID165120853
Molecular FormulaC8H18BNO3S
Molecular Weight219.11 g/mol
Exact Mass219.11
IUPAC Name—
SMILESCC.[B]CC(=O)NC(COC)COS
InChIInChI=1S/C6H12BNO3S.C2H6/c1-10-3-5(4-11-12)8-6(9)2-7;1-2/h5,12H,2-4H2,1H3,(H,8,9);1-2H3
InChIKeyHLJVXGVPEHFADB-UHFFFAOYSA-N
XLogP0.59
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 164924780
CID 164924780
N-(1-methoxybutan-2-yl)propanamide
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N-(1-bromo-3-methoxypropan-2-yl)-3,3-dimethylbutanamide
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N-(1-bromo-3-methoxypropan-2-yl)-2-methylsulfanylacetamide
CID 106184209
N-(1-methoxypentan-2-yl)-2-propoxyacetamide
CID 107941725
2-(2-aminoethoxy)-N-(1-methoxybutan-2-yl)acetamide
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N-(4-bromo-1-methoxybutan-2-yl)-3,3-dimethylbutanamide
CID 106155980
3-chloro-N-(1-hydroxy-3-methoxypropan-2-yl)propanamide
CID 106186140
N-(4-bromo-1-methoxybutan-2-yl)pentanamide
CID 106156486
N-(1-chloro-3-methoxypropan-2-yl)-4-methylpentanamide
CID 106183361
N-(1,3-diethoxypropan-2-yl)-2-[2-[2-(1,3-diethoxypropan-2-ylamino)-2-oxoethoxy]ethoxy]acetamide
CID 21337734
N-(1-bromo-3-methoxypropan-2-yl)-2-cyclobutylacetamide
CID 106184619

Frequently Asked Questions

What is the IUPAC name of CID 165120853?
The IUPAC name of CID 165120853 (CID 165120853) is not available.
What is the SMILES notation for CID 165120853?
The canonical SMILES for CID 165120853 is CC.[B]CC(=O)NC(COC)COS.
What is the InChIKey of CID 165120853?
The InChIKey is HLJVXGVPEHFADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO3S.C2H6/c1-10-3-5(4-11-12)8-6(9)2-7;1-2/h5,12H,2-4H2,1H3,(H,8,9);1-2H3.
What are the key properties of CID 165120853?
CID 165120853 has a molecular weight of 219.11 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165120853 is sourced from PubChem (CID 165120853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).