4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

C18H19F2NO2S — CID 166240137

IUPAC4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2cccc(-c3ccc(C(F)F)cc3)c2)CC1
InChIInChI=1S/C18H19F2NO2S/c19-18(20)16-6-4-15(5-7-16)17-3-1-2-14(12-17)13-21-8-10-24(22,23)11-9-21/h1-7,12,18H,8-11,13H2
InChIKeyQLYZVURHNBSKAE-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.52
Rot. Bonds4

About 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 166240137) has the molecular formula C18H19F2NO2S and a molecular weight of 351.42 g/mol. Its IUPAC name is 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID166240137
Molecular FormulaC18H19F2NO2S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2cccc(-c3ccc(C(F)F)cc3)c2)CC1
InChIInChI=1S/C18H19F2NO2S/c19-18(20)16-6-4-15(5-7-16)17-3-1-2-14(12-17)13-21-8-10-24(22,23)11-9-21/h1-7,12,18H,8-11,13H2
InChIKeyQLYZVURHNBSKAE-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one
CID 91498119
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 39226421
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119519782
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
CID 119529003
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 10891323
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 166240137) is 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2cccc(-c3ccc(C(F)F)cc3)c2)CC1.
What is the InChIKey of 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is QLYZVURHNBSKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S/c19-18(20)16-6-4-15(5-7-16)17-3-1-2-14(12-17)13-21-8-10-24(22,23)11-9-21/h1-7,12,18H,8-11,13H2.
What are the key properties of 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 351.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 166240137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).