trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H21FO2S — CID 130448329

IUPACtrans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(SCc3ccccc3)c(F)c2)C1(C)C
InChIInChI=1S/C20H21FO2S/c1-20(2)17(18(20)19(22)23-3)14-9-10-16(15(21)11-14)24-12-13-7-5-4-6-8-13/h4-11,17-18H,12H2,1-3H3/t17-,18+/m1/s1
InChIKeyXAUDAQZKFNVESO-MSOLQXFVSA-N
MW344.45 g/mol
LogP5.03
Rot. Bonds5

About trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 130448329) has the molecular formula C20H21FO2S and a molecular weight of 344.45 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID130448329
Molecular FormulaC20H21FO2S
Molecular Weight344.45 g/mol
Exact Mass344.12
IUPAC Nametrans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(SCc3ccccc3)c(F)c2)C1(C)C
InChIInChI=1S/C20H21FO2S/c1-20(2)17(18(20)19(22)23-3)14-9-10-16(15(21)11-14)24-12-13-7-5-4-6-8-13/h4-11,17-18H,12H2,1-3H3/t17-,18+/m1/s1
InChIKeyXAUDAQZKFNVESO-MSOLQXFVSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 130448329) is trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(SCc3ccccc3)c(F)c2)C1(C)C.
What is the InChIKey of trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XAUDAQZKFNVESO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21FO2S/c1-20(2)17(18(20)19(22)23-3)14-9-10-16(15(21)11-14)24-12-13-7-5-4-6-8-13/h4-11,17-18H,12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-(4-benzylsulfanyl-3-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 130448329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).