1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol

C17H23F3O2S — CID 139333211

IUPAC1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol
SMILESCOC(OCC(C)S)C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H23F3O2S/c1-10(23)9-22-17(21-2)12-5-3-11(4-6-12)13-7-14(18)16(20)15(19)8-13/h7-8,10-12,17,23H,3-6,9H2,1-2H3
InChIKeyLSEKHXMKVPIRDW-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.69
Rot. Bonds6

About 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol

1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol (PubChem CID 139333211) has the molecular formula C17H23F3O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol
PubChem CID139333211
Molecular FormulaC17H23F3O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol
SMILESCOC(OCC(C)S)C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H23F3O2S/c1-10(23)9-22-17(21-2)12-5-3-11(4-6-12)13-7-14(18)16(20)15(19)8-13/h7-8,10-12,17,23H,3-6,9H2,1-2H3
InChIKeyLSEKHXMKVPIRDW-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol?
The IUPAC name of 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol (CID 139333211) is 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol.
What is the SMILES notation for 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol?
The canonical SMILES for 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol is COC(OCC(C)S)C1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol?
The InChIKey is LSEKHXMKVPIRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2S/c1-10(23)9-22-17(21-2)12-5-3-11(4-6-12)13-7-14(18)16(20)15(19)8-13/h7-8,10-12,17,23H,3-6,9H2,1-2H3.
What are the key properties of 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol?
1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol has a molecular weight of 348.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methoxy-[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]propane-2-thiol is sourced from PubChem (CID 139333211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).