4-(4-chloro-3-ethylphenoxy)butanethioamide

C12H16ClNOS — CID 43247736

IUPAC4-(4-chloro-3-ethylphenoxy)butanethioamide
SMILESCCc1cc(OCCCC(N)=S)ccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-2-9-8-10(5-6-11(9)13)15-7-3-4-12(14)16/h5-6,8H,2-4,7H2,1H3,(H2,14,16)
InChIKeyPYPBGZFPDKXVGL-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.35
Rot. Bonds6

About 4-(4-chloro-3-ethylphenoxy)butanethioamide

4-(4-chloro-3-ethylphenoxy)butanethioamide (PubChem CID 43247736) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-(4-chloro-3-ethylphenoxy)butanethioamide.

Molecular Properties

Compound Name4-(4-chloro-3-ethylphenoxy)butanethioamide
PubChem CID43247736
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name4-(4-chloro-3-ethylphenoxy)butanethioamide
SMILESCCc1cc(OCCCC(N)=S)ccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-2-9-8-10(5-6-11(9)13)15-7-3-4-12(14)16/h5-6,8H,2-4,7H2,1H3,(H2,14,16)
InChIKeyPYPBGZFPDKXVGL-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethylphenoxy)butanethioamide?
The IUPAC name of 4-(4-chloro-3-ethylphenoxy)butanethioamide (CID 43247736) is 4-(4-chloro-3-ethylphenoxy)butanethioamide.
What is the SMILES notation for 4-(4-chloro-3-ethylphenoxy)butanethioamide?
The canonical SMILES for 4-(4-chloro-3-ethylphenoxy)butanethioamide is CCc1cc(OCCCC(N)=S)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-ethylphenoxy)butanethioamide?
The InChIKey is PYPBGZFPDKXVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-2-9-8-10(5-6-11(9)13)15-7-3-4-12(14)16/h5-6,8H,2-4,7H2,1H3,(H2,14,16).
What are the key properties of 4-(4-chloro-3-ethylphenoxy)butanethioamide?
4-(4-chloro-3-ethylphenoxy)butanethioamide has a molecular weight of 257.79 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethylphenoxy)butanethioamide is sourced from PubChem (CID 43247736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).