methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate

C16H16O3S2 — CID 54375184

IUPACmethyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate
SMILESCOC(=O)C(=CSC)c1sccc1COc1ccccc1
InChIInChI=1S/C16H16O3S2/c1-18-16(17)14(11-20-2)15-12(8-9-21-15)10-19-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyUVZNVKCKZBSVHU-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate

methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate (PubChem CID 54375184) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate
PubChem CID54375184
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC Namemethyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate
SMILESCOC(=O)C(=CSC)c1sccc1COc1ccccc1
InChIInChI=1S/C16H16O3S2/c1-18-16(17)14(11-20-2)15-12(8-9-21-15)10-19-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyUVZNVKCKZBSVHU-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carbohydrazide
CID 63640197
N,N-dimethyl-2-(phenoxymethyl)benzamide
CID 134022314
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103240321
3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole
CID 67836859
N-[(2S)-butan-2-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 51662756
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate (CID 54375184) is methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate is COC(=O)C(=CSC)c1sccc1COc1ccccc1.
What is the InChIKey of methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is UVZNVKCKZBSVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-18-16(17)14(11-20-2)15-12(8-9-21-15)10-19-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate?
methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 320.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 54375184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).