ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate

C18H22ClFO4S — CID 134346014

IUPACethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC)(OC)CCC1SCc1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFO4S/c1-4-24-17(21)14-10-18(22-2,23-3)8-7-16(14)25-11-12-5-6-13(20)9-15(12)19/h5-6,9-10,16H,4,7-8,11H2,1-3H3
InChIKeyJIESYAHALXRCDD-UHFFFAOYSA-N
MW388.89 g/mol
LogP4.35
Rot. Bonds7

About ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate

ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate (PubChem CID 134346014) has the molecular formula C18H22ClFO4S and a molecular weight of 388.89 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
PubChem CID134346014
Molecular FormulaC18H22ClFO4S
Molecular Weight388.89 g/mol
Exact Mass388.09
IUPAC Nameethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC)(OC)CCC1SCc1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFO4S/c1-4-24-17(21)14-10-18(22-2,23-3)8-7-16(14)25-11-12-5-6-13(20)9-15(12)19/h5-6,9-10,16H,4,7-8,11H2,1-3H3
InChIKeyJIESYAHALXRCDD-UHFFFAOYSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate (CID 134346014) is ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate is CCOC(=O)C1=CC(OC)(OC)CCC1SCc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate?
The InChIKey is JIESYAHALXRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFO4S/c1-4-24-17(21)14-10-18(22-2,23-3)8-7-16(14)25-11-12-5-6-13(20)9-15(12)19/h5-6,9-10,16H,4,7-8,11H2,1-3H3.
What are the key properties of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate?
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate has a molecular weight of 388.89 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate is sourced from PubChem (CID 134346014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).