dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate

C16H18O4S — CID 102072636

IUPACdimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CCSc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O4S/c1-4-10-16(14(17)19-2,15(18)20-3)11-12-21-13-8-6-5-7-9-13/h1,5-9H,10-12H2,2-3H3
InChIKeyNOFJZBRQXOBHMR-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.52
Rot. Bonds7

About dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate (PubChem CID 102072636) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate
PubChem CID102072636
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namedimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CCSc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H18O4S/c1-4-10-16(14(17)19-2,15(18)20-3)11-12-21-13-8-6-5-7-9-13/h1,5-9H,10-12H2,2-3H3
InChIKeyNOFJZBRQXOBHMR-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Diethyl ethyl(phenylthio)malonate
CID 3016383
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
CID 25191288
Dimethyl 2-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 85697775
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate
CID 132520928
Dimethyl 2-(1-phenylsulfanylethyl)propanedioate
CID 134860151
diethyl 2-[(E)-4-(dimethyl-lambda4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate
CID 134877206
diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134899698
dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate
CID 134951579

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate (CID 102072636) is dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate is C#CCC(CCSc1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate?
The InChIKey is NOFJZBRQXOBHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-4-10-16(14(17)19-2,15(18)20-3)11-12-21-13-8-6-5-7-9-13/h1,5-9H,10-12H2,2-3H3.
What are the key properties of dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate has a molecular weight of 306.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102072636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).