N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine

C12H23NO2S — CID 115896671

IUPACN-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine
SMILESCC(NCC1CCS(=O)(=O)CC1)C1(C)CC1
InChIInChI=1S/C12H23NO2S/c1-10(12(2)5-6-12)13-9-11-3-7-16(14,15)8-4-11/h10-11,13H,3-9H2,1-2H3
InChIKeyUBXGFAOJAJIZJM-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.59
Rot. Bonds4

About N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine

N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine (PubChem CID 115896671) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine
PubChem CID115896671
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine
SMILESCC(NCC1CCS(=O)(=O)CC1)C1(C)CC1
InChIInChI=1S/C12H23NO2S/c1-10(12(2)5-6-12)13-9-11-3-7-16(14,15)8-4-11/h10-11,13H,3-9H2,1-2H3
InChIKeyUBXGFAOJAJIZJM-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylmethyl)-1-(1-methylcyclopropyl)ethanamine
CID 43370725
N-(cyclohexylmethyl)-1-(1-methylcyclopropyl)ethanamine
CID 43371383
N-[(1,1-dioxothian-4-yl)methyl]pentan-3-amine
CID 115896677
1-(1-methylcyclopropyl)-N-(oxan-3-ylmethyl)ethanamine
CID 61020377
(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 97108411
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
CID 115708252
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
N-(2-cyclobutylethyl)-1-(1-methylcyclopropyl)ethanamine
CID 115893413
1-(1-methylcyclopropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]ethanamine
CID 115717463
N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 102561070
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine
CID 99853737

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine (CID 115896671) is N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine is CC(NCC1CCS(=O)(=O)CC1)C1(C)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine?
The InChIKey is UBXGFAOJAJIZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(12(2)5-6-12)13-9-11-3-7-16(14,15)8-4-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine?
N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine has a molecular weight of 245.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine is sourced from PubChem (CID 115896671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).