N-(3-bromopropyl)-2-phenylsulfanylacetamide

C11H14BrNOS — CID 69178614

IUPACN-(3-bromopropyl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCCBr
InChIInChI=1S/C11H14BrNOS/c12-7-4-8-13-11(14)9-15-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyBXVJMDLOIWVKAA-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.68
Rot. Bonds6

About N-(3-bromopropyl)-2-phenylsulfanylacetamide

N-(3-bromopropyl)-2-phenylsulfanylacetamide (PubChem CID 69178614) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-phenylsulfanylacetamide
PubChem CID69178614
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC NameN-(3-bromopropyl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCCBr
InChIInChI=1S/C11H14BrNOS/c12-7-4-8-13-11(14)9-15-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyBXVJMDLOIWVKAA-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39082370
N-(5-chloro-4-methylpentyl)-2-phenylsulfanylacetamide
CID 106156966
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233586
N-(3-hydroxy-3-phenylpropyl)-2-phenylsulfanylacetamide
CID 111471528
2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
CID 43387626
2-phenylsulfanylacetohydrazide
CID 7037418
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
N-(2-chloroprop-2-enyl)-2-phenylsulfanylacetamide
CID 115636458
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(3-bromopropyl)-2-phenylsulfanylacetamide (CID 69178614) is N-(3-bromopropyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(3-bromopropyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(3-bromopropyl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCCCBr.
What is the InChIKey of N-(3-bromopropyl)-2-phenylsulfanylacetamide?
The InChIKey is BXVJMDLOIWVKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c12-7-4-8-13-11(14)9-15-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14).
What are the key properties of N-(3-bromopropyl)-2-phenylsulfanylacetamide?
N-(3-bromopropyl)-2-phenylsulfanylacetamide has a molecular weight of 288.21 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 69178614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).