(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine

C18H29NO2S — CID 95173598

IUPAC(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
SMILESCCCCN(Cc1c(C)cc(C)cc1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H29NO2S/c1-5-6-8-19(17-7-9-22(20,21)13-17)12-18-15(3)10-14(2)11-16(18)4/h10-11,17H,5-9,12-13H2,1-4H3/t17-/m0/s1
InChIKeyLFRZQKNBVWAYMB-KRWDZBQOSA-N
MW323.50 g/mol
LogP3.40
Rot. Bonds6

About (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine

(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine (PubChem CID 95173598) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
PubChem CID95173598
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
SMILESCCCCN(Cc1c(C)cc(C)cc1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H29NO2S/c1-5-6-8-19(17-7-9-22(20,21)13-17)12-18-15(3)10-14(2)11-16(18)4/h10-11,17H,5-9,12-13H2,1-4H3/t17-/m0/s1
InChIKeyLFRZQKNBVWAYMB-KRWDZBQOSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine with MolForge

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Related Compounds

(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
(3R)-N-butyl-N-[(2-butyl-1,3-thiazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 95173599
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
1-[3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 94704671
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
N-butyl-1,1-dioxo-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiolan-3-amine
CID 78823744
N-propyl-N-[(2,4,6-trimethylphenyl)methyl]azetidin-3-amine
CID 66182423
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine?
The IUPAC name of (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine (CID 95173598) is (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine is CCCCN(Cc1c(C)cc(C)cc1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine?
The InChIKey is LFRZQKNBVWAYMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-5-6-8-19(17-7-9-22(20,21)13-17)12-18-15(3)10-14(2)11-16(18)4/h10-11,17H,5-9,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine?
(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine has a molecular weight of 323.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 95173598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).