(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine

C14H20FNO2S — CID 106883860

IUPAC(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
SMILESCc1cc(C)c(C(N)C2CCCCS2(=O)=O)c(F)c1
InChIInChI=1S/C14H20FNO2S/c1-9-7-10(2)13(11(15)8-9)14(16)12-5-3-4-6-19(12,17)18/h7-8,12,14H,3-6,16H2,1-2H3
InChIKeyKAOGMWKQHNELSQ-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.41
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine

(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine (PubChem CID 106883860) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
PubChem CID106883860
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
SMILESCc1cc(C)c(C(N)C2CCCCS2(=O)=O)c(F)c1
InChIInChI=1S/C14H20FNO2S/c1-9-7-10(2)13(11(15)8-9)14(16)12-5-3-4-6-19(12,17)18/h7-8,12,14H,3-6,16H2,1-2H3
InChIKeyKAOGMWKQHNELSQ-UHFFFAOYSA-N
XLogP2.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
CID 115859778
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749
(2-fluoro-4,6-dimethylphenyl)-(2-methylcyclopropyl)methanamine
CID 106881667
(1,1-dioxothian-2-yl)-(5-methylthiophen-3-yl)methanamine
CID 104991307
2-cycloheptyl-1-(2-fluoro-4,6-dimethylphenyl)ethanamine
CID 106883593
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
(4-tert-butylcyclohexyl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881648
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104519961
[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]hydrazine
CID 106884400
(3-ethylcyclopentyl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881656

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine?
The IUPAC name of (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine (CID 106883860) is (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine?
The canonical SMILES for (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine is Cc1cc(C)c(C(N)C2CCCCS2(=O)=O)c(F)c1.
What is the InChIKey of (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine?
The InChIKey is KAOGMWKQHNELSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-9-7-10(2)13(11(15)8-9)14(16)12-5-3-4-6-19(12,17)18/h7-8,12,14H,3-6,16H2,1-2H3.
What are the key properties of (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine?
(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine has a molecular weight of 285.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine is sourced from PubChem (CID 106883860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).