dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate

C18H24O4S — CID 135010909

IUPACdimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
SMILESCCCCC(CC=CSc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H24O4S/c1-4-5-12-18(16(19)21-2,17(20)22-3)13-9-14-23-15-10-7-6-8-11-15/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyAVSPVMJKMOIHQR-UHFFFAOYSA-N
MW336.45 g/mol
LogP4.21
Rot. Bonds9

About dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate

dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate (PubChem CID 135010909) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
PubChem CID135010909
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Namedimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
SMILESCCCCC(CC=CSc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H24O4S/c1-4-5-12-18(16(19)21-2,17(20)22-3)13-9-14-23-15-10-7-6-8-11-15/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyAVSPVMJKMOIHQR-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.21
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

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
trans-methyl (1R,3R)-2,2-dimethyl-3-phenylsulfanyl-1-prop-2-enylcyclopropane-1-carboxylate
CID 397605
trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 10063689
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
methyl 2-[(1R,6S)-6-(2-oxo-2-phenylsulfanylethyl)cyclohex-3-en-1-yl]acetate
CID 13845802
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
CID 25191288
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
CID 52951837

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate (CID 135010909) is dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate is CCCCC(CC=CSc1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate?
The InChIKey is AVSPVMJKMOIHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-4-5-12-18(16(19)21-2,17(20)22-3)13-9-14-23-15-10-7-6-8-11-15/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate?
dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate has a molecular weight of 336.45 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate is sourced from PubChem (CID 135010909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).