N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine

C10H21NO3S — CID 106452257

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
SMILESCCCOCCNCC1CCCS1(=O)=O
InChIInChI=1S/C10H21NO3S/c1-2-6-14-7-5-11-9-10-4-3-8-15(10,12)13/h10-11H,2-9H2,1H3
InChIKeyCXSSMXKIUCGYRF-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.58
Rot. Bonds7

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine

N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine (PubChem CID 106452257) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
PubChem CID106452257
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
SMILESCCCOCCNCC1CCCS1(=O)=O
InChIInChI=1S/C10H21NO3S/c1-2-6-14-7-5-11-9-10-4-3-8-15(10,12)13/h10-11H,2-9H2,1H3
InChIKeyCXSSMXKIUCGYRF-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
2-[(1,1-dioxothiolan-2-yl)methylamino]ethanesulfonamide
CID 114385112
N-(cyclopentylmethyl)-2-(2-propoxyethoxy)ethanamine
CID 63686610
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 81039512
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
[2-[(2-propoxyethylamino)methyl]cyclopentyl]methanol
CID 106452162
4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
CID 81039162
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine (CID 106452257) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine is CCCOCCNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine?
The InChIKey is CXSSMXKIUCGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-2-6-14-7-5-11-9-10-4-3-8-15(10,12)13/h10-11H,2-9H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine has a molecular weight of 235.35 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine is sourced from PubChem (CID 106452257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).