[2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane

C21H28FNO3S — CID 142863594

IUPAC[2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane
SMILESC=CC1C(/C=C\C)c2ccccc2C1COC(=O)NCC(=O)F.CCSC
InChIInChI=1S/C18H20FNO3.C3H8S/c1-3-7-13-12(4-2)16(15-9-6-5-8-14(13)15)11-23-18(22)20-10-17(19)21;1-3-4-2/h3-9,12-13,16H,2,10-11H2,1H3,(H,20,22);3H2,1-2H3/b7-3-;
InChIKeyUXTYMVLTLBPDNF-WYLUAFJRSA-N
MW393.52 g/mol
LogP4.84
Rot. Bonds7

About [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane

[2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane (PubChem CID 142863594) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane.

Molecular Properties

Compound Name[2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane
PubChem CID142863594
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC Name[2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane
SMILESC=CC1C(/C=C\C)c2ccccc2C1COC(=O)NCC(=O)F.CCSC
InChIInChI=1S/C18H20FNO3.C3H8S/c1-3-7-13-12(4-2)16(15-9-6-5-8-14(13)15)11-23-18(22)20-10-17(19)21;1-3-4-2/h3-9,12-13,16H,2,10-11H2,1H3,(H,20,22);3H2,1-2H3/b7-3-;
InChIKeyUXTYMVLTLBPDNF-WYLUAFJRSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane?
The IUPAC name of [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane (CID 142863594) is [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane.
What is the SMILES notation for [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane?
The canonical SMILES for [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane is C=CC1C(/C=C\C)c2ccccc2C1COC(=O)NCC(=O)F.CCSC.
What is the InChIKey of [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane?
The InChIKey is UXTYMVLTLBPDNF-WYLUAFJRSA-N. The full InChI is InChI=1S/C18H20FNO3.C3H8S/c1-3-7-13-12(4-2)16(15-9-6-5-8-14(13)15)11-23-18(22)20-10-17(19)21;1-3-4-2/h3-9,12-13,16H,2,10-11H2,1H3,(H,20,22);3H2,1-2H3/b7-3-;.
What are the key properties of [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane?
[2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane has a molecular weight of 393.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-3-[(Z)-prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl N-(2-fluoro-2-oxoethyl)carbamate;methylsulfanylethane is sourced from PubChem (CID 142863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).