N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide

C14H18BrNO2S — CID 106304741

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C14H18BrNO2S/c1-19-12-4-2-11(3-5-12)13(17)16-14(10-15)6-8-18-9-7-14/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyORKGQAZSFXCNSW-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.08
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide

N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide (PubChem CID 106304741) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
PubChem CID106304741
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C14H18BrNO2S/c1-19-12-4-2-11(3-5-12)13(17)16-14(10-15)6-8-18-9-7-14/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyORKGQAZSFXCNSW-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
CID 114171044

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide (CID 106304741) is N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC2(CBr)CCOCC2)cc1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide?
The InChIKey is ORKGQAZSFXCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-19-12-4-2-11(3-5-12)13(17)16-14(10-15)6-8-18-9-7-14/h2-5H,6-10H2,1H3,(H,16,17).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide?
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide has a molecular weight of 344.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 106304741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).