2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine

C15H31NO3S — CID 82930164

IUPAC2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
SMILESCCC(CC)CC(CNCCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO3S/c1-4-13(5-2)10-15(11-16-7-8-19-3)14-6-9-20(17,18)12-14/h13-16H,4-12H2,1-3H3
InChIKeyADXLIAZEFBNPKF-UHFFFAOYSA-N
MW305.48 g/mol
LogP2.10
Rot. Bonds10

About 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine

2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine (PubChem CID 82930164) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
PubChem CID82930164
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
SMILESCCC(CC)CC(CNCCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO3S/c1-4-13(5-2)10-15(11-16-7-8-19-3)14-6-9-20(17,18)12-14/h13-16H,4-12H2,1-3H3
InChIKeyADXLIAZEFBNPKF-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 52.10
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

4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(oxolan-2-yl)propan-1-amine
CID 62725175
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053129
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
CID 113407660
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
CID 79431152
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
CID 62529457
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine (CID 82930164) is 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine is CCC(CC)CC(CNCCOC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine?
The InChIKey is ADXLIAZEFBNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-4-13(5-2)10-15(11-16-7-8-19-3)14-6-9-20(17,18)12-14/h13-16H,4-12H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine?
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine has a molecular weight of 305.48 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine is sourced from PubChem (CID 82930164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).