[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol

C13H10ClF3O2S2 — CID 6481178

IUPAC[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
SMILESOCC1=CC=C(COc2cc(C(F)(F)F)ccc2Cl)SS1
InChIInChI=1S/C13H10ClF3O2S2/c14-11-4-1-8(13(15,16)17)5-12(11)19-7-10-3-2-9(6-18)20-21-10/h1-5,18H,6-7H2
InChIKeyKCWPPBDGSAMCQF-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.89
Rot. Bonds4

About [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol

[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol (PubChem CID 6481178) has the molecular formula C13H10ClF3O2S2 and a molecular weight of 354.80 g/mol. Its IUPAC name is [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol.

Molecular Properties

Compound Name[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
PubChem CID6481178
Molecular FormulaC13H10ClF3O2S2
Molecular Weight354.80 g/mol
Exact Mass353.98
IUPAC Name[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
SMILESOCC1=CC=C(COc2cc(C(F)(F)F)ccc2Cl)SS1
InChIInChI=1S/C13H10ClF3O2S2/c14-11-4-1-8(13(15,16)17)5-12(11)19-7-10-3-2-9(6-18)20-21-10/h1-5,18H,6-7H2
InChIKeyKCWPPBDGSAMCQF-UHFFFAOYSA-N
XLogP4.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol?
The IUPAC name of [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol (CID 6481178) is [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol.
What is the SMILES notation for [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol?
The canonical SMILES for [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol is OCC1=CC=C(COc2cc(C(F)(F)F)ccc2Cl)SS1.
What is the InChIKey of [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol?
The InChIKey is KCWPPBDGSAMCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O2S2/c14-11-4-1-8(13(15,16)17)5-12(11)19-7-10-3-2-9(6-18)20-21-10/h1-5,18H,6-7H2.
What are the key properties of [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol?
[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol has a molecular weight of 354.80 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol is sourced from PubChem (CID 6481178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).