ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate

C12H13ClO3S — CID 88779733

IUPACethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)Oc1ccc(C)cc1Cl
InChIInChI=1S/C12H13ClO3S/c1-3-15-11(14)7-12(17)16-10-5-4-8(2)6-9(10)13/h4-6H,3,7H2,1-2H3
InChIKeyWEGMFGMFANRGRH-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.31
Rot. Bonds4

About ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate

ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate (PubChem CID 88779733) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate
PubChem CID88779733
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Nameethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)Oc1ccc(C)cc1Cl
InChIInChI=1S/C12H13ClO3S/c1-3-15-11(14)7-12(17)16-10-5-4-8(2)6-9(10)13/h4-6H,3,7H2,1-2H3
InChIKeyWEGMFGMFANRGRH-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
3-(2-chloro-4-methylphenoxy)butanethioamide
CID 115002472
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
4-(2-chloro-4-methylphenoxy)butanehydrazide
CID 54793096
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate (CID 88779733) is ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate is CCOC(=O)CC(=S)Oc1ccc(C)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate?
The InChIKey is WEGMFGMFANRGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-3-15-11(14)7-12(17)16-10-5-4-8(2)6-9(10)13/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate?
ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate has a molecular weight of 272.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate is sourced from PubChem (CID 88779733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).