dimethyl 2-(phenylsulfanylmethyl)butanedioate

C13H16O4S — CID 23274909

IUPACdimethyl 2-(phenylsulfanylmethyl)butanedioate
SMILESCOC(=O)CC(CSc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O4S/c1-16-12(14)8-10(13(15)17-2)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyUQCFILKMLPEQCM-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.13
Rot. Bonds6

About dimethyl 2-(phenylsulfanylmethyl)butanedioate

dimethyl 2-(phenylsulfanylmethyl)butanedioate (PubChem CID 23274909) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is dimethyl 2-(phenylsulfanylmethyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(phenylsulfanylmethyl)butanedioate
PubChem CID23274909
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namedimethyl 2-(phenylsulfanylmethyl)butanedioate
SMILESCOC(=O)CC(CSc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O4S/c1-16-12(14)8-10(13(15)17-2)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyUQCFILKMLPEQCM-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

17277-58-6
CID 123375
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
2-(Phenylsulfanyl)butanedioic acid
CID 250960
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(phenylsulfanylmethyl)butanedioate?
The IUPAC name of dimethyl 2-(phenylsulfanylmethyl)butanedioate (CID 23274909) is dimethyl 2-(phenylsulfanylmethyl)butanedioate.
What is the SMILES notation for dimethyl 2-(phenylsulfanylmethyl)butanedioate?
The canonical SMILES for dimethyl 2-(phenylsulfanylmethyl)butanedioate is COC(=O)CC(CSc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(phenylsulfanylmethyl)butanedioate?
The InChIKey is UQCFILKMLPEQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-12(14)8-10(13(15)17-2)9-18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-(phenylsulfanylmethyl)butanedioate?
dimethyl 2-(phenylsulfanylmethyl)butanedioate has a molecular weight of 268.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(phenylsulfanylmethyl)butanedioate is sourced from PubChem (CID 23274909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).