ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate

C14H21ClO2S — CID 130292081

IUPACethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)S(C)(C)c1ccc(CCl)cc1
InChIInChI=1S/C14H21ClO2S/c1-5-17-14(16)11(2)18(3,4)13-8-6-12(10-15)7-9-13/h6-9,11H,5,10H2,1-4H3/t11-/m1/s1
InChIKeyPEFCGNNDYWNKJP-LLVKDONJSA-N
MW288.84 g/mol
LogP3.80
Rot. Bonds5

About ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate

ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate (PubChem CID 130292081) has the molecular formula C14H21ClO2S and a molecular weight of 288.84 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate
PubChem CID130292081
Molecular FormulaC14H21ClO2S
Molecular Weight288.84 g/mol
Exact Mass288.10
IUPAC Nameethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)S(C)(C)c1ccc(CCl)cc1
InChIInChI=1S/C14H21ClO2S/c1-5-17-14(16)11(2)18(3,4)13-8-6-12(10-15)7-9-13/h6-9,11H,5,10H2,1-4H3/t11-/m1/s1
InChIKeyPEFCGNNDYWNKJP-LLVKDONJSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate (CID 130292081) is ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate is CCOC(=O)[C@@H](C)S(C)(C)c1ccc(CCl)cc1.
What is the InChIKey of ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate?
The InChIKey is PEFCGNNDYWNKJP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21ClO2S/c1-5-17-14(16)11(2)18(3,4)13-8-6-12(10-15)7-9-13/h6-9,11H,5,10H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate?
ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate has a molecular weight of 288.84 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-(chloromethyl)phenyl]-dimethyl-λ4-sulfanyl]propanoate is sourced from PubChem (CID 130292081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).