methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate

C16H20O2S — CID 18357966

IUPACmethyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate
SMILESCOC(=O)/C=C(/C)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C16H20O2S/c1-11(9-15(17)18-4)12-5-6-14-13(10-12)16(2,3)7-8-19-14/h5-6,9-10H,7-8H2,1-4H3/b11-9-
InChIKeyFOQVDWGDYTVSLH-LUAWRHEFSA-N
MW276.40 g/mol
LogP4.04
Rot. Bonds2

About methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate

methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate (PubChem CID 18357966) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate
PubChem CID18357966
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Namemethyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate
SMILESCOC(=O)/C=C(/C)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C16H20O2S/c1-11(9-15(17)18-4)12-5-6-14-13(10-12)16(2,3)7-8-19-14/h5-6,9-10H,7-8H2,1-4H3/b11-9-
InChIKeyFOQVDWGDYTVSLH-LUAWRHEFSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate?
The IUPAC name of methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate (CID 18357966) is methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate is COC(=O)/C=C(/C)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate?
The InChIKey is FOQVDWGDYTVSLH-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H20O2S/c1-11(9-15(17)18-4)12-5-6-14-13(10-12)16(2,3)7-8-19-14/h5-6,9-10H,7-8H2,1-4H3/b11-9-.
What are the key properties of methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate?
methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate has a molecular weight of 276.40 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-2-enoate is sourced from PubChem (CID 18357966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).