N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide

C16H16BrNOS — CID 107233586

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H16BrNOS/c17-10-13-6-8-14(9-7-13)11-18-16(19)12-20-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19)
InChIKeySCZXWTPPMXVXTN-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.99
Rot. Bonds6

About N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide

N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide (PubChem CID 107233586) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
PubChem CID107233586
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H16BrNOS/c17-10-13-6-8-14(9-7-13)11-18-16(19)12-20-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19)
InChIKeySCZXWTPPMXVXTN-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233249
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
2-phenylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43909294
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
N-(3-bromopropyl)-2-phenylsulfanylacetamide
CID 69178614
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide (CID 107233586) is N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
The InChIKey is SCZXWTPPMXVXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c17-10-13-6-8-14(9-7-13)11-18-16(19)12-20-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide has a molecular weight of 350.28 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 107233586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).