S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate

C16H15ClOS — CID 2755276

IUPACS-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate
SMILESCCSC(=O)C(=Cc1cccc2ccccc12)CCl
InChIInChI=1S/C16H15ClOS/c1-2-19-16(18)14(11-17)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3
InChIKeyFYEAEDZRCKRUDS-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.74
Rot. Bonds4

About S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate

S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate (PubChem CID 2755276) has the molecular formula C16H15ClOS and a molecular weight of 290.82 g/mol. Its IUPAC name is S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate.

Molecular Properties

Compound NameS-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate
PubChem CID2755276
Molecular FormulaC16H15ClOS
Molecular Weight290.82 g/mol
Exact Mass290.05
IUPAC NameS-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate
SMILESCCSC(=O)C(=Cc1cccc2ccccc12)CCl
InChIInChI=1S/C16H15ClOS/c1-2-19-16(18)14(11-17)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3
InChIKeyFYEAEDZRCKRUDS-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate?
The IUPAC name of S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate (CID 2755276) is S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate.
What is the SMILES notation for S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate?
The canonical SMILES for S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate is CCSC(=O)C(=Cc1cccc2ccccc12)CCl.
What is the InChIKey of S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate?
The InChIKey is FYEAEDZRCKRUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-2-19-16(18)14(11-17)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2,11H2,1H3.
What are the key properties of S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate?
S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate has a molecular weight of 290.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate is sourced from PubChem (CID 2755276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).