dimethyl 2-phenylsulfanylpropanedioate

C11H12O4S — CID 10868400

IUPACdimethyl 2-phenylsulfanylpropanedioate
SMILESCOC(=O)C(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O4S/c1-14-10(12)9(11(13)15-2)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyNBCNRBFLONCMPP-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.49
Rot. Bonds4

About dimethyl 2-phenylsulfanylpropanedioate

dimethyl 2-phenylsulfanylpropanedioate (PubChem CID 10868400) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is dimethyl 2-phenylsulfanylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-phenylsulfanylpropanedioate
PubChem CID10868400
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namedimethyl 2-phenylsulfanylpropanedioate
SMILESCOC(=O)C(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C11H12O4S/c1-14-10(12)9(11(13)15-2)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyNBCNRBFLONCMPP-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
3-(Phenylthio)propanoic acid
CID 222492
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenylsulfanylpropanedioate?
The IUPAC name of dimethyl 2-phenylsulfanylpropanedioate (CID 10868400) is dimethyl 2-phenylsulfanylpropanedioate.
What is the SMILES notation for dimethyl 2-phenylsulfanylpropanedioate?
The canonical SMILES for dimethyl 2-phenylsulfanylpropanedioate is COC(=O)C(Sc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-phenylsulfanylpropanedioate?
The InChIKey is NBCNRBFLONCMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-14-10(12)9(11(13)15-2)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of dimethyl 2-phenylsulfanylpropanedioate?
dimethyl 2-phenylsulfanylpropanedioate has a molecular weight of 240.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenylsulfanylpropanedioate is sourced from PubChem (CID 10868400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).