(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine

C16H25NO2S — CID 64906184

IUPAC(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
SMILESCc1c(C)c(C)c(C(N)C2CCS(=O)(=O)C2)c(C)c1C
InChIInChI=1S/C16H25NO2S/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-6-7-20(18,19)8-14/h14,16H,6-8,17H2,1-5H3
InChIKeyJYLKCQMZALLIKY-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.66
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine

(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine (PubChem CID 64906184) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
PubChem CID64906184
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
SMILESCc1c(C)c(C)c(C(N)C2CCS(=O)(=O)C2)c(C)c1C
InChIInChI=1S/C16H25NO2S/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-6-7-20(18,19)8-14/h14,16H,6-8,17H2,1-5H3
InChIKeyJYLKCQMZALLIKY-UHFFFAOYSA-N
XLogP2.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
CID 115336531
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 64903915
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 64904756
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 79977858
(1,1-dioxothiolan-3-yl)-(1,2-thiazol-4-yl)methanamine
CID 164648502
3,4-dihydro-2H-pyran-6-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 102647940
(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 64906183
(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine (CID 64906184) is (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine is Cc1c(C)c(C)c(C(N)C2CCS(=O)(=O)C2)c(C)c1C.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine?
The InChIKey is JYLKCQMZALLIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-6-7-20(18,19)8-14/h14,16H,6-8,17H2,1-5H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine?
(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine has a molecular weight of 295.45 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine is sourced from PubChem (CID 64906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).