naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate

C14H11IO2S — CID 156772115

IUPACnaphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate
SMILESCS/C=C(/I)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C14H11IO2S/c1-18-9-12(15)14(16)17-13-8-4-6-10-5-2-3-7-11(10)13/h2-9H,1H3/b12-9+
InChIKeyMOVAOQIZEXZSIL-FMIVXFBMSA-N
MW370.21 g/mol
LogP4.38
Rot. Bonds3

About naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate

naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate (PubChem CID 156772115) has the molecular formula C14H11IO2S and a molecular weight of 370.21 g/mol. Its IUPAC name is naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namenaphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate
PubChem CID156772115
Molecular FormulaC14H11IO2S
Molecular Weight370.21 g/mol
Exact Mass369.95
IUPAC Namenaphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate
SMILESCS/C=C(/I)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C14H11IO2S/c1-18-9-12(15)14(16)17-13-8-4-6-10-5-2-3-7-11(10)13/h2-9H,1H3/b12-9+
InChIKeyMOVAOQIZEXZSIL-FMIVXFBMSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate?
The IUPAC name of naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate (CID 156772115) is naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate?
The canonical SMILES for naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate is CS/C=C(/I)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate?
The InChIKey is MOVAOQIZEXZSIL-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H11IO2S/c1-18-9-12(15)14(16)17-13-8-4-6-10-5-2-3-7-11(10)13/h2-9H,1H3/b12-9+.
What are the key properties of naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate?
naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate has a molecular weight of 370.21 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 156772115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).