3-(2,3,6-trichlorophenyl)butanethioamide

C10H10Cl3NS — CID 83925137

IUPAC3-(2,3,6-trichlorophenyl)butanethioamide
SMILESCC(CC(N)=S)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl3NS/c1-5(4-8(14)15)9-6(11)2-3-7(12)10(9)13/h2-3,5H,4H2,1H3,(H2,14,15)
InChIKeyUGMXOMDJLNXNQE-UHFFFAOYSA-N
MW282.62 g/mol
LogP4.43
Rot. Bonds3

About 3-(2,3,6-trichlorophenyl)butanethioamide

3-(2,3,6-trichlorophenyl)butanethioamide (PubChem CID 83925137) has the molecular formula C10H10Cl3NS and a molecular weight of 282.62 g/mol. Its IUPAC name is 3-(2,3,6-trichlorophenyl)butanethioamide.

Molecular Properties

Compound Name3-(2,3,6-trichlorophenyl)butanethioamide
PubChem CID83925137
Molecular FormulaC10H10Cl3NS
Molecular Weight282.62 g/mol
Exact Mass280.96
IUPAC Name3-(2,3,6-trichlorophenyl)butanethioamide
SMILESCC(CC(N)=S)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl3NS/c1-5(4-8(14)15)9-6(11)2-3-7(12)10(9)13/h2-3,5H,4H2,1H3,(H2,14,15)
InChIKeyUGMXOMDJLNXNQE-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-propan-2-ylphenyl)butanethioamide
CID 83939082
3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
CID 83923458
2-(2,3,6-trichlorophenyl)ethanethioamide
CID 82154868
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
CID 171232410
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
3-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933149
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trichlorophenyl)butanethioamide?
The IUPAC name of 3-(2,3,6-trichlorophenyl)butanethioamide (CID 83925137) is 3-(2,3,6-trichlorophenyl)butanethioamide.
What is the SMILES notation for 3-(2,3,6-trichlorophenyl)butanethioamide?
The canonical SMILES for 3-(2,3,6-trichlorophenyl)butanethioamide is CC(CC(N)=S)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3,6-trichlorophenyl)butanethioamide?
The InChIKey is UGMXOMDJLNXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NS/c1-5(4-8(14)15)9-6(11)2-3-7(12)10(9)13/h2-3,5H,4H2,1H3,(H2,14,15).
What are the key properties of 3-(2,3,6-trichlorophenyl)butanethioamide?
3-(2,3,6-trichlorophenyl)butanethioamide has a molecular weight of 282.62 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trichlorophenyl)butanethioamide is sourced from PubChem (CID 83925137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).