(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine

C15H23NO2S — CID 129370820

IUPAC(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
SMILESCCCCN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO2S/c1-2-3-10-16(12-14-7-5-4-6-8-14)15-9-11-19(17,18)13-15/h4-8,15H,2-3,9-13H2,1H3/t15-/m1/s1
InChIKeyZUEWJCBMLOCBFZ-OAHLLOKOSA-N
MW281.42 g/mol
LogP2.48
Rot. Bonds6

About (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine

(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine (PubChem CID 129370820) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
PubChem CID129370820
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
SMILESCCCCN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23NO2S/c1-2-3-10-16(12-14-7-5-4-6-8-14)15-9-11-19(17,18)13-15/h4-8,15H,2-3,9-13H2,1H3/t15-/m1/s1
InChIKeyZUEWJCBMLOCBFZ-OAHLLOKOSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
CID 107365146
(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
CID 95173598
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 125179031
5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
CID 99942006
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
(3R)-N-butyl-N-[(2-butyl-1,3-thiazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 95173599
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
N-butyl-1,1-dioxo-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiolan-3-amine
CID 78823744

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine (CID 129370820) is (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine is CCCCN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZUEWJCBMLOCBFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-2-3-10-16(12-14-7-5-4-6-8-14)15-9-11-19(17,18)13-15/h4-8,15H,2-3,9-13H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine?
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine has a molecular weight of 281.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 129370820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).