1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate

C12H13ClO2S — CID 22011539

IUPAC1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2S/c1-8(2)12(14)15-9(3)16-11-6-4-10(13)5-7-11/h4-7,9H,1H2,2-3H3
InChIKeyUGJNKAAPCJIIIX-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate

1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate (PubChem CID 22011539) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate
PubChem CID22011539
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2S/c1-8(2)12(14)15-9(3)16-11-6-4-10(13)5-7-11/h4-7,9H,1H2,2-3H3
InChIKeyUGJNKAAPCJIIIX-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate (CID 22011539) is 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is UGJNKAAPCJIIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-8(2)12(14)15-9(3)16-11-6-4-10(13)5-7-11/h4-7,9H,1H2,2-3H3.
What are the key properties of 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate?
1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 256.75 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22011539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).