5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane

C18H17F3OS2 — CID 122500540

IUPAC5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane
SMILESCOCC1CSC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)SC1
InChIInChI=1S/C18H17F3OS2/c1-22-8-11-9-23-18(24-10-11)13-4-2-12(3-5-13)14-6-15(19)17(21)16(20)7-14/h2-7,11,18H,8-10H2,1H3
InChIKeyROLUNMBTJSLLII-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.51
Rot. Bonds4

About 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane

5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane (PubChem CID 122500540) has the molecular formula C18H17F3OS2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane
PubChem CID122500540
Molecular FormulaC18H17F3OS2
Molecular Weight370.46 g/mol
Exact Mass370.07
IUPAC Name5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane
SMILESCOCC1CSC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)SC1
InChIInChI=1S/C18H17F3OS2/c1-22-8-11-9-23-18(24-10-11)13-4-2-12(3-5-13)14-6-15(19)17(21)16(20)7-14/h2-7,11,18H,8-10H2,1H3
InChIKeyROLUNMBTJSLLII-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane?
The IUPAC name of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane (CID 122500540) is 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane.
What is the SMILES notation for 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane?
The canonical SMILES for 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane is COCC1CSC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)SC1.
What is the InChIKey of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane?
The InChIKey is ROLUNMBTJSLLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3OS2/c1-22-8-11-9-23-18(24-10-11)13-4-2-12(3-5-13)14-6-15(19)17(21)16(20)7-14/h2-7,11,18H,8-10H2,1H3.
What are the key properties of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane?
5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane has a molecular weight of 370.46 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane is sourced from PubChem (CID 122500540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).