methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate

C14H18O4S2 — CID 19885437

IUPACmethyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SC(C)=O)c1cccc(OC)c1
InChIInChI=1S/C14H18O4S2/c1-10(15)20-14(19-8-7-13(16)18-3)11-5-4-6-12(9-11)17-2/h4-6,9,14H,7-8H2,1-3H3
InChIKeyHGFALKSQXUZSSN-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.27
Rot. Bonds7

About methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate

methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate (PubChem CID 19885437) has the molecular formula C14H18O4S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
PubChem CID19885437
Molecular FormulaC14H18O4S2
Molecular Weight314.43 g/mol
Exact Mass314.06
IUPAC Namemethyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SC(C)=O)c1cccc(OC)c1
InChIInChI=1S/C14H18O4S2/c1-10(15)20-14(19-8-7-13(16)18-3)11-5-4-6-12(9-11)17-2/h4-6,9,14H,7-8H2,1-3H3
InChIKeyHGFALKSQXUZSSN-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
methyl 3-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-(3-methoxyphenyl)ethyl]benzoate
CID 19767925
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
S-[(1S)-1-(3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 71663287
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate
CID 134929980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate (CID 19885437) is methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate is COC(=O)CCSC(SC(C)=O)c1cccc(OC)c1.
What is the InChIKey of methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate?
The InChIKey is HGFALKSQXUZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S2/c1-10(15)20-14(19-8-7-13(16)18-3)11-5-4-6-12(9-11)17-2/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate?
methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate has a molecular weight of 314.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate is sourced from PubChem (CID 19885437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).