2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine

C12H25NO3S — CID 55083755

IUPAC2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
SMILESCCNCC(CCOCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-3-13-9-11(5-7-16-4-2)12-6-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyGRJFHJGYGVWUAY-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.07
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine

2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine (PubChem CID 55083755) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
PubChem CID55083755
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
SMILESCCNCC(CCOCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-3-13-9-11(5-7-16-4-2)12-6-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyGRJFHJGYGVWUAY-UHFFFAOYSA-N
XLogP1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.07
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-propoxybutan-1-ol
CID 106459418
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014281
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62529443
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine (CID 55083755) is 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine is CCNCC(CCOCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine?
The InChIKey is GRJFHJGYGVWUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-13-9-11(5-7-16-4-2)12-6-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine?
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 1.07, 8 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-ethoxy-N-ethylbutan-1-amine is sourced from PubChem (CID 55083755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).