N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine

C16H25NO3S — CID 135098793

IUPACN,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine
SMILESCN(CCCOCc1ccccc1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c1-16(9-12-21(18,19)14-16)17(2)10-6-11-20-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyOBAGQOSJCUZCLZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.10
Rot. Bonds7

About N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine

N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine (PubChem CID 135098793) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine.

Molecular Properties

Compound NameN,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine
PubChem CID135098793
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine
SMILESCN(CCCOCc1ccccc1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c1-16(9-12-21(18,19)14-16)17(2)10-6-11-20-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyOBAGQOSJCUZCLZ-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
N-[(1-methylcyclopropyl)methyl]-2-phenylmethoxyethanamine
CID 130174466
1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine
CID 130767400
butoxymethylbenzene;ethane
CID 145341806
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
lithium;butoxymethylbenzene;hydride
CID 175482454
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine?
The IUPAC name of N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine (CID 135098793) is N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine.
What is the SMILES notation for N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine?
The canonical SMILES for N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine is CN(CCCOCc1ccccc1)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine?
The InChIKey is OBAGQOSJCUZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(9-12-21(18,19)14-16)17(2)10-6-11-20-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3.
What are the key properties of N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine?
N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine has a molecular weight of 311.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1,1-dioxo-N-(3-phenylmethoxypropyl)thiolan-3-amine is sourced from PubChem (CID 135098793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).