methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate

C15H19FO2S2 — CID 54064462

IUPACmethyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCCC[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C15H19FO2S2/c1-18-15(17)10-19-13-4-2-3-5-14(13)20-12-8-6-11(16)7-9-12/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m1/s1
InChIKeyMBZBYPDTTVNUBA-ZIAGYGMSSA-N
MW314.45 g/mol
LogP4.14
Rot. Bonds5

About methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate

methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate (PubChem CID 54064462) has the molecular formula C15H19FO2S2 and a molecular weight of 314.45 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate
PubChem CID54064462
Molecular FormulaC15H19FO2S2
Molecular Weight314.45 g/mol
Exact Mass314.08
IUPAC Namemethyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCCC[C@H]1Sc1ccc(F)cc1
InChIInChI=1S/C15H19FO2S2/c1-18-15(17)10-19-13-4-2-3-5-14(13)20-12-8-6-11(16)7-9-12/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m1/s1
InChIKeyMBZBYPDTTVNUBA-ZIAGYGMSSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate (CID 54064462) is methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate is COC(=O)CS[C@@H]1CCCC[C@H]1Sc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate?
The InChIKey is MBZBYPDTTVNUBA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H19FO2S2/c1-18-15(17)10-19-13-4-2-3-5-14(13)20-12-8-6-11(16)7-9-12/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate?
methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate has a molecular weight of 314.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 54064462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).