[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate

C18H16ClF3O4S — CID 122645653

IUPAC[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CS)c1COc1cc(Cl)c(C)cc1C(F)(F)F
InChIInChI=1S/C18H16ClF3O4S/c1-10-6-13(18(20,21)22)16(7-14(10)19)25-8-12-11(9-27)4-3-5-15(12)26-17(23)24-2/h3-7,27H,8-9H2,1-2H3
InChIKeyNVCNODDPYOVHKQ-UHFFFAOYSA-N
MW420.84 g/mol
LogP5.82
Rot. Bonds5

About [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate

[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate (PubChem CID 122645653) has the molecular formula C18H16ClF3O4S and a molecular weight of 420.84 g/mol. Its IUPAC name is [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
PubChem CID122645653
Molecular FormulaC18H16ClF3O4S
Molecular Weight420.84 g/mol
Exact Mass420.04
IUPAC Name[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CS)c1COc1cc(Cl)c(C)cc1C(F)(F)F
InChIInChI=1S/C18H16ClF3O4S/c1-10-6-13(18(20,21)22)16(7-14(10)19)25-8-12-11(9-27)4-3-5-15(12)26-17(23)24-2/h3-7,27H,8-9H2,1-2H3
InChIKeyNVCNODDPYOVHKQ-UHFFFAOYSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122645645
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598
[2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645579
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate (CID 122645653) is [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate is COC(=O)Oc1cccc(CS)c1COc1cc(Cl)c(C)cc1C(F)(F)F.
What is the InChIKey of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The InChIKey is NVCNODDPYOVHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O4S/c1-10-6-13(18(20,21)22)16(7-14(10)19)25-8-12-11(9-27)4-3-5-15(12)26-17(23)24-2/h3-7,27H,8-9H2,1-2H3.
What are the key properties of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate has a molecular weight of 420.84 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122645653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).