N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine

C16H33NO2S — CID 61057538

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
SMILESCCCCCC(CCCCC)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H33NO2S/c1-3-5-7-9-16(10-8-6-4-2)17-13-15-11-12-20(18,19)14-15/h15-17H,3-14H2,1-2H3
InChIKeyXGOLIOXXIXIWFQ-UHFFFAOYSA-N
MW303.51 g/mol
LogP3.54
Rot. Bonds11

About N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine

N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine (PubChem CID 61057538) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
PubChem CID61057538
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
SMILESCCCCCC(CCCCC)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H33NO2S/c1-3-5-7-9-16(10-8-6-4-2)17-13-15-11-12-20(18,19)14-15/h15-17H,3-14H2,1-2H3
InChIKeyXGOLIOXXIXIWFQ-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 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 ≤ 53.54
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

N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine
CID 75427554
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
N-[(1,1-dioxothian-4-yl)methyl]pentan-3-amine
CID 115896677
1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine (CID 61057538) is N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine is CCCCCC(CCCCC)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine?
The InChIKey is XGOLIOXXIXIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2S/c1-3-5-7-9-16(10-8-6-4-2)17-13-15-11-12-20(18,19)14-15/h15-17H,3-14H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine has a molecular weight of 303.51 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine is sourced from PubChem (CID 61057538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).