(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate

C13H15ClO2S — CID 139711594

IUPAC(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Cl)SCc1ccccc1
InChIInChI=1S/C13H15ClO2S/c1-10(2)13(15)16-8-12(14)17-9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyDEZLCZRKUAGRCQ-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.60
Rot. Bonds6

About (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate

(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate (PubChem CID 139711594) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate
PubChem CID139711594
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Name(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Cl)SCc1ccccc1
InChIInChI=1S/C13H15ClO2S/c1-10(2)13(15)16-8-12(14)17-9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyDEZLCZRKUAGRCQ-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate?
The IUPAC name of (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate (CID 139711594) is (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(Cl)SCc1ccccc1.
What is the InChIKey of (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate?
The InChIKey is DEZLCZRKUAGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-10(2)13(15)16-8-12(14)17-9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3.
What are the key properties of (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate?
(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate has a molecular weight of 270.78 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139711594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).