3-(2,5-dichlorophenoxy)pentanethioamide

C11H13Cl2NOS — CID 43175286

IUPAC3-(2,5-dichlorophenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2NOS/c1-2-8(6-11(14)16)15-10-5-7(12)3-4-9(10)13/h3-5,8H,2,6H2,1H3,(H2,14,16)
InChIKeyREWDJVNHGLXVDH-UHFFFAOYSA-N
MW278.20 g/mol
LogP3.83
Rot. Bonds5

About 3-(2,5-dichlorophenoxy)pentanethioamide

3-(2,5-dichlorophenoxy)pentanethioamide (PubChem CID 43175286) has the molecular formula C11H13Cl2NOS and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-(2,5-dichlorophenoxy)pentanethioamide.

Molecular Properties

Compound Name3-(2,5-dichlorophenoxy)pentanethioamide
PubChem CID43175286
Molecular FormulaC11H13Cl2NOS
Molecular Weight278.20 g/mol
Exact Mass277.01
IUPAC Name3-(2,5-dichlorophenoxy)pentanethioamide
SMILESCCC(CC(N)=S)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2NOS/c1-2-8(6-11(14)16)15-10-5-7(12)3-4-9(10)13/h3-5,8H,2,6H2,1H3,(H2,14,16)
InChIKeyREWDJVNHGLXVDH-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 53.83
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-(2,5-dichlorophenoxy)butanamide
CID 62901251
3-(2-bromo-4-methylphenoxy)pentanethioamide
CID 43368801
(2,5-dichlorophenyl) 2-ethylbutanoate
CID 91695920
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
3-(4-chloro-2-methylphenoxy)-N'-hydroxypentanimidamide
CID 43368320
3-(2-bromo-4-fluorophenoxy)pentanethioamide
CID 43368657
3-(4-methylphenoxy)pentanethioamide
CID 43368539
1,4-dichloro-2-propan-2-yloxybenzene
CID 20527968
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
3-(3-tert-butylphenoxy)pentanethioamide
CID 43368943
3-(4-propoxyphenoxy)pentanethioamide
CID 43368833
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenoxy)pentanethioamide?
The IUPAC name of 3-(2,5-dichlorophenoxy)pentanethioamide (CID 43175286) is 3-(2,5-dichlorophenoxy)pentanethioamide.
What is the SMILES notation for 3-(2,5-dichlorophenoxy)pentanethioamide?
The canonical SMILES for 3-(2,5-dichlorophenoxy)pentanethioamide is CCC(CC(N)=S)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenoxy)pentanethioamide?
The InChIKey is REWDJVNHGLXVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NOS/c1-2-8(6-11(14)16)15-10-5-7(12)3-4-9(10)13/h3-5,8H,2,6H2,1H3,(H2,14,16).
What are the key properties of 3-(2,5-dichlorophenoxy)pentanethioamide?
3-(2,5-dichlorophenoxy)pentanethioamide has a molecular weight of 278.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenoxy)pentanethioamide is sourced from PubChem (CID 43175286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).