methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C19H18ClFO2S — CID 15441704

IUPACmethyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(F)c(Cl)c2)c2c1CCCC2
InChIInChI=1S/C19H18ClFO2S/c1-23-19(22)18-13-6-4-3-5-12(13)14(10-17(18)24-2)11-7-8-16(21)15(20)9-11/h7-10H,3-6H2,1-2H3
InChIKeyUDQGLWWNXBWNIW-UHFFFAOYSA-N
MW364.87 g/mol
LogP5.53
Rot. Bonds3

About methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate

methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 15441704) has the molecular formula C19H18ClFO2S and a molecular weight of 364.87 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID15441704
Molecular FormulaC19H18ClFO2S
Molecular Weight364.87 g/mol
Exact Mass364.07
IUPAC Namemethyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccc(F)c(Cl)c2)c2c1CCCC2
InChIInChI=1S/C19H18ClFO2S/c1-23-19(22)18-13-6-4-3-5-12(13)14(10-17(18)24-2)11-7-8-16(21)15(20)9-11/h7-10H,3-6H2,1-2H3
InChIKeyUDQGLWWNXBWNIW-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 15441704) is methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate is COC(=O)c1c(SC)cc(-c2ccc(F)c(Cl)c2)c2c1CCCC2.
What is the InChIKey of methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is UDQGLWWNXBWNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFO2S/c1-23-19(22)18-13-6-4-3-5-12(13)14(10-17(18)24-2)11-7-8-16(21)15(20)9-11/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 15441704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).