methyl 3-(2,2-diphenylethenylsulfanyl)propanoate

C18H18O2S — CID 156786993

IUPACmethyl 3-(2,2-diphenylethenylsulfanyl)propanoate
SMILESCOC(=O)CCSC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-20-18(19)12-13-21-14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyXIKMQNCUTSGZAJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.37
Rot. Bonds6

About methyl 3-(2,2-diphenylethenylsulfanyl)propanoate

methyl 3-(2,2-diphenylethenylsulfanyl)propanoate (PubChem CID 156786993) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 3-(2,2-diphenylethenylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-diphenylethenylsulfanyl)propanoate
PubChem CID156786993
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-(2,2-diphenylethenylsulfanyl)propanoate
SMILESCOC(=O)CCSC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-20-18(19)12-13-21-14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyXIKMQNCUTSGZAJ-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-diphenylethenylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2,2-diphenylethenylsulfanyl)propanoate (CID 156786993) is methyl 3-(2,2-diphenylethenylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2,2-diphenylethenylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2,2-diphenylethenylsulfanyl)propanoate is COC(=O)CCSC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(2,2-diphenylethenylsulfanyl)propanoate?
The InChIKey is XIKMQNCUTSGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-20-18(19)12-13-21-14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3.
What are the key properties of methyl 3-(2,2-diphenylethenylsulfanyl)propanoate?
methyl 3-(2,2-diphenylethenylsulfanyl)propanoate has a molecular weight of 298.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-diphenylethenylsulfanyl)propanoate is sourced from PubChem (CID 156786993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).