methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate

C19H18O2S — CID 11232152

IUPACmethyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
SMILESCOC(=O)CCSC(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O2S/c1-21-19(20)14-15-22-18(17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,18H,14-15H2,1H3
InChIKeyKTRXFFQEUPCJJL-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.08
Rot. Bonds5

About methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate

methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate (PubChem CID 11232152) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
PubChem CID11232152
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
SMILESCOC(=O)CCSC(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O2S/c1-21-19(20)14-15-22-18(17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,18H,14-15H2,1H3
InChIKeyKTRXFFQEUPCJJL-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate?
The IUPAC name of methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate (CID 11232152) is methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate is COC(=O)CCSC(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate?
The InChIKey is KTRXFFQEUPCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-21-19(20)14-15-22-18(17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,18H,14-15H2,1H3.
What are the key properties of methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate?
methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate has a molecular weight of 310.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate is sourced from PubChem (CID 11232152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).