methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate

C17H18O2S2 — CID 13347330

IUPACmethyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
SMILESCOC(=O)C(CSc1ccccc1)CSc1ccccc1
InChIInChI=1S/C17H18O2S2/c1-19-17(18)14(12-20-15-8-4-2-5-9-15)13-21-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyQTLCIYMCELKADD-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.36
Rot. Bonds7

About methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate

methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate (PubChem CID 13347330) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Namemethyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
PubChem CID13347330
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Namemethyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
SMILESCOC(=O)C(CSc1ccccc1)CSc1ccccc1
InChIInChI=1S/C17H18O2S2/c1-19-17(18)14(12-20-15-8-4-2-5-9-15)13-21-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyQTLCIYMCELKADD-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
CID 11674267
2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
CID 21224335
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040
methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
CID 101061027
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate (CID 13347330) is methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate is COC(=O)C(CSc1ccccc1)CSc1ccccc1.
What is the InChIKey of methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is QTLCIYMCELKADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S2/c1-19-17(18)14(12-20-15-8-4-2-5-9-15)13-21-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3.
What are the key properties of methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate?
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 318.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 13347330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).