3-(2-chloro-4-methylphenoxy)butanethioamide

C11H14ClNOS — CID 115002472

IUPAC3-(2-chloro-4-methylphenoxy)butanethioamide
SMILESCc1ccc(OC(C)CC(N)=S)c(Cl)c1
InChIInChI=1S/C11H14ClNOS/c1-7-3-4-10(9(12)5-7)14-8(2)6-11(13)15/h3-5,8H,6H2,1-2H3,(H2,13,15)
InChIKeyUDFFYTLVGTUTBM-UHFFFAOYSA-N
MW243.76 g/mol
LogP3.09
Rot. Bonds4

About 3-(2-chloro-4-methylphenoxy)butanethioamide

3-(2-chloro-4-methylphenoxy)butanethioamide (PubChem CID 115002472) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenoxy)butanethioamide.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenoxy)butanethioamide
PubChem CID115002472
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name3-(2-chloro-4-methylphenoxy)butanethioamide
SMILESCc1ccc(OC(C)CC(N)=S)c(Cl)c1
InChIInChI=1S/C11H14ClNOS/c1-7-3-4-10(9(12)5-7)14-8(2)6-11(13)15/h3-5,8H,6H2,1-2H3,(H2,13,15)
InChIKeyUDFFYTLVGTUTBM-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenoxy)butanethioamide?
The IUPAC name of 3-(2-chloro-4-methylphenoxy)butanethioamide (CID 115002472) is 3-(2-chloro-4-methylphenoxy)butanethioamide.
What is the SMILES notation for 3-(2-chloro-4-methylphenoxy)butanethioamide?
The canonical SMILES for 3-(2-chloro-4-methylphenoxy)butanethioamide is Cc1ccc(OC(C)CC(N)=S)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenoxy)butanethioamide?
The InChIKey is UDFFYTLVGTUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-7-3-4-10(9(12)5-7)14-8(2)6-11(13)15/h3-5,8H,6H2,1-2H3,(H2,13,15).
What are the key properties of 3-(2-chloro-4-methylphenoxy)butanethioamide?
3-(2-chloro-4-methylphenoxy)butanethioamide has a molecular weight of 243.76 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenoxy)butanethioamide is sourced from PubChem (CID 115002472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).