3-(2-bromophenoxy)butanethioamide

C10H12BrNOS — CID 82093583

IUPAC3-(2-bromophenoxy)butanethioamide
SMILESCC(CC(N)=S)Oc1ccccc1Br
InChIInChI=1S/C10H12BrNOS/c1-7(6-10(12)14)13-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeyBXZSTYDSMXRJGB-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.89
Rot. Bonds4

About 3-(2-bromophenoxy)butanethioamide

3-(2-bromophenoxy)butanethioamide (PubChem CID 82093583) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-(2-bromophenoxy)butanethioamide.

Molecular Properties

Compound Name3-(2-bromophenoxy)butanethioamide
PubChem CID82093583
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-(2-bromophenoxy)butanethioamide
SMILESCC(CC(N)=S)Oc1ccccc1Br
InChIInChI=1S/C10H12BrNOS/c1-7(6-10(12)14)13-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeyBXZSTYDSMXRJGB-UHFFFAOYSA-N
XLogP2.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromophenoxy)pentan-2-one
CID 64698957
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
3-amino-N-[2-(2-bromophenoxy)propyl]butanamide;hydrochloride
CID 119804713
(2-bromophenyl) 3-methylbutanoate
CID 121271794
2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide
CID 111752789
2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766
3-amino-N-[2-(2-bromophenoxy)propyl]-3-phenylpropanamide
CID 119952093
1-bromo-2-[1-(2-bromophenoxy)propoxy]benzene
CID 69347469
3-(2-bromo-4-fluorophenoxy)pentanethioamide
CID 43368657
2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495996
N-[(2S)-2-(2-bromophenoxy)propyl]ethanesulfonamide
CID 95972881
N-[2-(2-bromophenoxy)propyl]-2-methylbutan-2-amine
CID 62597428

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)butanethioamide?
The IUPAC name of 3-(2-bromophenoxy)butanethioamide (CID 82093583) is 3-(2-bromophenoxy)butanethioamide.
What is the SMILES notation for 3-(2-bromophenoxy)butanethioamide?
The canonical SMILES for 3-(2-bromophenoxy)butanethioamide is CC(CC(N)=S)Oc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenoxy)butanethioamide?
The InChIKey is BXZSTYDSMXRJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7(6-10(12)14)13-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3,(H2,12,14).
What are the key properties of 3-(2-bromophenoxy)butanethioamide?
3-(2-bromophenoxy)butanethioamide has a molecular weight of 274.18 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)butanethioamide is sourced from PubChem (CID 82093583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).