ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate

C20H22O4S — CID 59141105

IUPACethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate
SMILESC=C(COc1ccccc1)CSc1ccc(OC(=O)OCC)c(C)c1
InChIInChI=1S/C20H22O4S/c1-4-22-20(21)24-19-11-10-18(12-16(19)3)25-14-15(2)13-23-17-8-6-5-7-9-17/h5-12H,2,4,13-14H2,1,3H3
InChIKeyNCXJZWGLANNLSJ-UHFFFAOYSA-N
MW358.46 g/mol
LogP5.26
Rot. Bonds8

About ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate

ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate (PubChem CID 59141105) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate
PubChem CID59141105
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Nameethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate
SMILESC=C(COc1ccccc1)CSc1ccc(OC(=O)OCC)c(C)c1
InChIInChI=1S/C20H22O4S/c1-4-22-20(21)24-19-11-10-18(12-16(19)3)25-14-15(2)13-23-17-8-6-5-7-9-17/h5-12H,2,4,13-14H2,1,3H3
InChIKeyNCXJZWGLANNLSJ-UHFFFAOYSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]benzene
CID 70657639
2-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
CID 174510220
1-(4-ethoxy-3-methylphenyl)sulfanyl-3-(4-methylphenoxy)propan-2-one
CID 70658547
CID 58534126
CID 58534126
1,2-dichloro-4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657654
1-[4-[2-[[4-(dimethylamino)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]ethyl acetate
CID 174510221
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)
CID 160572510
ethyl 2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetate
CID 19318458
2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657643
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
CID 58534144
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575

Frequently Asked Questions

What is the IUPAC name of ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate?
The IUPAC name of ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate (CID 59141105) is ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate.
What is the SMILES notation for ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate?
The canonical SMILES for ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate is C=C(COc1ccccc1)CSc1ccc(OC(=O)OCC)c(C)c1.
What is the InChIKey of ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate?
The InChIKey is NCXJZWGLANNLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-4-22-20(21)24-19-11-10-18(12-16(19)3)25-14-15(2)13-23-17-8-6-5-7-9-17/h5-12H,2,4,13-14H2,1,3H3.
What are the key properties of ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate?
ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate has a molecular weight of 358.46 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenyl] carbonate is sourced from PubChem (CID 59141105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).