N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine

C13H25NO3S — CID 55106835

IUPACN-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CC2CCCO2)CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-2-6-14-10-13(5-8-18(15,16)11-13)9-12-4-3-7-17-12/h12,14H,2-11H2,1H3
InChIKeyVQXXECKOCGJDPT-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.36
Rot. Bonds6

About N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine

N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine (PubChem CID 55106835) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine
PubChem CID55106835
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CC2CCCO2)CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-2-6-14-10-13(5-8-18(15,16)11-13)9-12-4-3-7-17-12/h12,14H,2-11H2,1H3
InChIKeyVQXXECKOCGJDPT-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine (CID 55106835) is N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine is CCCNCC1(CC2CCCO2)CCS(=O)(=O)C1.
What is the InChIKey of N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine?
The InChIKey is VQXXECKOCGJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-6-14-10-13(5-8-18(15,16)11-13)9-12-4-3-7-17-12/h12,14H,2-11H2,1H3.
What are the key properties of N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine?
N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine has a molecular weight of 275.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 55106835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).