3-(5-chloro-2-methoxyphenyl)butanethioamide

C11H14ClNOS — CID 83933149

IUPAC3-(5-chloro-2-methoxyphenyl)butanethioamide
SMILESCOc1ccc(Cl)cc1C(C)CC(N)=S
InChIInChI=1S/C11H14ClNOS/c1-7(5-11(13)15)9-6-8(12)3-4-10(9)14-2/h3-4,6-7H,5H2,1-2H3,(H2,13,15)
InChIKeyJSXNTTKPXCEOKG-UHFFFAOYSA-N
MW243.76 g/mol
LogP3.13
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)butanethioamide

3-(5-chloro-2-methoxyphenyl)butanethioamide (PubChem CID 83933149) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)butanethioamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)butanethioamide
PubChem CID83933149
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name3-(5-chloro-2-methoxyphenyl)butanethioamide
SMILESCOc1ccc(Cl)cc1C(C)CC(N)=S
InChIInChI=1S/C11H14ClNOS/c1-7(5-11(13)15)9-6-8(12)3-4-10(9)14-2/h3-4,6-7H,5H2,1-2H3,(H2,13,15)
InChIKeyJSXNTTKPXCEOKG-UHFFFAOYSA-N
XLogP3.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 53.13
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

2-(1-bromopropan-2-yl)-4-chloro-1-methoxybenzene
CID 82091358
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)propan-2-ol
CID 130749346
2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
3-(5-chloro-2-methoxyphenyl)-5-methylhexanamide
CID 112509592
2-(5-chloro-2-methoxyphenyl)propane-1,3-diol
CID 82113852
2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine
CID 81019509

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)butanethioamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)butanethioamide (CID 83933149) is 3-(5-chloro-2-methoxyphenyl)butanethioamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)butanethioamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)butanethioamide is COc1ccc(Cl)cc1C(C)CC(N)=S.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)butanethioamide?
The InChIKey is JSXNTTKPXCEOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-7(5-11(13)15)9-6-8(12)3-4-10(9)14-2/h3-4,6-7H,5H2,1-2H3,(H2,13,15).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)butanethioamide?
3-(5-chloro-2-methoxyphenyl)butanethioamide has a molecular weight of 243.76 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)butanethioamide is sourced from PubChem (CID 83933149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).