1-(1,1-dioxothiolan-3-yl)dodecan-2-amine

C16H33NO2S — CID 105138148

IUPAC1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
SMILESCCCCCCCCCCC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H33NO2S/c1-2-3-4-5-6-7-8-9-10-16(17)13-15-11-12-20(18,19)14-15/h15-16H,2-14,17H2,1H3
InChIKeyLLGJTKZCMNNZSL-UHFFFAOYSA-N
MW303.51 g/mol
LogP3.67
Rot. Bonds11

About 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine

1-(1,1-dioxothiolan-3-yl)dodecan-2-amine (PubChem CID 105138148) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
PubChem CID105138148
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC Name1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
SMILESCCCCCCCCCCC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H33NO2S/c1-2-3-4-5-6-7-8-9-10-16(17)13-15-11-12-20(18,19)14-15/h15-16H,2-14,17H2,1H3
InChIKeyLLGJTKZCMNNZSL-UHFFFAOYSA-N
XLogP3.67
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyldecan-2-amine
CID 115835607
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
1-cycloheptylheptan-2-amine
CID 115837607
1-(thian-4-yl)dodecan-2-amine
CID 105138170
1-(oxan-4-yl)heptan-2-amine
CID 115846998
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
CID 107893846
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine (CID 105138148) is 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine is CCCCCCCCCCC(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine?
The InChIKey is LLGJTKZCMNNZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2S/c1-2-3-4-5-6-7-8-9-10-16(17)13-15-11-12-20(18,19)14-15/h15-16H,2-14,17H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine?
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine has a molecular weight of 303.51 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)dodecan-2-amine is sourced from PubChem (CID 105138148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).