5-(2,4,6-trichlorophenoxy)pentanethioamide

C11H12Cl3NOS — CID 54966446

IUPAC5-(2,4,6-trichlorophenoxy)pentanethioamide
SMILESNC(=S)CCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NOS/c12-7-5-8(13)11(9(14)6-7)16-4-2-1-3-10(15)17/h5-6H,1-4H2,(H2,15,17)
InChIKeyBAFJALJICBRATD-UHFFFAOYSA-N
MW312.65 g/mol
LogP4.48
Rot. Bonds6

About 5-(2,4,6-trichlorophenoxy)pentanethioamide

5-(2,4,6-trichlorophenoxy)pentanethioamide (PubChem CID 54966446) has the molecular formula C11H12Cl3NOS and a molecular weight of 312.65 g/mol. Its IUPAC name is 5-(2,4,6-trichlorophenoxy)pentanethioamide.

Molecular Properties

Compound Name5-(2,4,6-trichlorophenoxy)pentanethioamide
PubChem CID54966446
Molecular FormulaC11H12Cl3NOS
Molecular Weight312.65 g/mol
Exact Mass310.97
IUPAC Name5-(2,4,6-trichlorophenoxy)pentanethioamide
SMILESNC(=S)CCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NOS/c12-7-5-8(13)11(9(14)6-7)16-4-2-1-3-10(15)17/h5-6H,1-4H2,(H2,15,17)
InChIKeyBAFJALJICBRATD-UHFFFAOYSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.65
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dichloro-2-propoxyphenyl)butanethioamide
CID 83941328
5-(2,4,6-trichlorophenoxy)pentan-1-ol
CID 62229545
1,3,5-trichloro-2-(6-chlorohexoxy)benzene
CID 63500210
3-(2,4,6-trichlorophenoxy)propan-1-amine
CID 10060902
5-(2,4,6-trimethylphenoxy)pentanethioamide
CID 54966598
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
3-(3,5-dichlorophenoxy)propanethioamide
CID 43621954
4-(2-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
2-methyl-3-(2,4,6-trichlorophenoxy)propanethioamide
CID 43175363
3-(2,4,6-trichlorophenoxy)propyl prop-2-enoate
CID 68794724

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trichlorophenoxy)pentanethioamide?
The IUPAC name of 5-(2,4,6-trichlorophenoxy)pentanethioamide (CID 54966446) is 5-(2,4,6-trichlorophenoxy)pentanethioamide.
What is the SMILES notation for 5-(2,4,6-trichlorophenoxy)pentanethioamide?
The canonical SMILES for 5-(2,4,6-trichlorophenoxy)pentanethioamide is NC(=S)CCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-(2,4,6-trichlorophenoxy)pentanethioamide?
The InChIKey is BAFJALJICBRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NOS/c12-7-5-8(13)11(9(14)6-7)16-4-2-1-3-10(15)17/h5-6H,1-4H2,(H2,15,17).
What are the key properties of 5-(2,4,6-trichlorophenoxy)pentanethioamide?
5-(2,4,6-trichlorophenoxy)pentanethioamide has a molecular weight of 312.65 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trichlorophenoxy)pentanethioamide is sourced from PubChem (CID 54966446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).