3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide

C12H16BrNO2S — CID 110902902

IUPAC3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCSc1ccc(Br)cc1)NCCCO
InChIInChI=1S/C12H16BrNO2S/c13-10-2-4-11(5-3-10)17-9-6-12(16)14-7-1-8-15/h2-5,15H,1,6-9H2,(H,14,16)
InChIKeyBQGULRGHUPTATJ-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.43
Rot. Bonds7

About 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide

3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide (PubChem CID 110902902) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
PubChem CID110902902
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCSc1ccc(Br)cc1)NCCCO
InChIInChI=1S/C12H16BrNO2S/c13-10-2-4-11(5-3-10)17-9-6-12(16)14-7-1-8-15/h2-5,15H,1,6-9H2,(H,14,16)
InChIKeyBQGULRGHUPTATJ-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
CID 119506311
3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119496503
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
3-(4-bromophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829429
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120946343

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide (CID 110902902) is 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide is O=C(CCSc1ccc(Br)cc1)NCCCO.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
The InChIKey is BQGULRGHUPTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-10-2-4-11(5-3-10)17-9-6-12(16)14-7-1-8-15/h2-5,15H,1,6-9H2,(H,14,16).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide?
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide has a molecular weight of 318.24 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 110902902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).