(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine

C15H23NO2S — CID 64905563

IUPAC(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESCCC(C)c1ccc(C(N)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO2S/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-8-9-19(17,18)10-14/h4-7,11,14-15H,3,8-10,16H2,1-2H3
InChIKeyDNAJIDIWEYKVSO-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.63
Rot. Bonds4

About (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine

(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 64905563) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID64905563
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESCCC(C)c1ccc(C(N)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO2S/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-8-9-19(17,18)10-14/h4-7,11,14-15H,3,8-10,16H2,1-2H3
InChIKeyDNAJIDIWEYKVSO-UHFFFAOYSA-N
XLogP2.63
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 64906183
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 64904756
(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905167
[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
CID 104658136
(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 64906184
(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine
CID 115336525
(1,1-dioxothiolan-3-yl)-(1,2-thiazol-4-yl)methanamine
CID 164648502
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine (CID 64905563) is (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine is CCC(C)c1ccc(C(N)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is DNAJIDIWEYKVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-8-9-19(17,18)10-14/h4-7,11,14-15H,3,8-10,16H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine?
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 281.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 64905563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).