2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate

C13H15ClO2S — CID 78790693

IUPAC2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
SMILESC=C(C)COC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2S/c1-10(2)7-16-13(15)9-17-8-11-3-5-12(14)6-4-11/h3-6H,1,7-9H2,2H3
InChIKeyXYTJDPDRSQDDTQ-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.69
Rot. Bonds6

About 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate

2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate (PubChem CID 78790693) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
PubChem CID78790693
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
SMILESC=C(C)COC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2S/c1-10(2)7-16-13(15)9-17-8-11-3-5-12(14)6-4-11/h3-6H,1,7-9H2,2H3
InChIKeyXYTJDPDRSQDDTQ-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106747082
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate (CID 78790693) is 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate is C=C(C)COC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is XYTJDPDRSQDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-10(2)7-16-13(15)9-17-8-11-3-5-12(14)6-4-11/h3-6H,1,7-9H2,2H3.
What are the key properties of 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate?
2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 270.78 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 78790693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).