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

C13H27NO3S — CID 55106885

IUPACN-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCOC(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-11(2)14-9-13(5-7-17-12(3)4)6-8-18(15,16)10-13/h11-12,14H,5-10H2,1-4H3
InChIKeyAZPRTYOVPAJAKP-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.60
Rot. Bonds7

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

N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine (PubChem CID 55106885) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine
PubChem CID55106885
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC NameN-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCOC(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-11(2)14-9-13(5-7-17-12(3)4)6-8-18(15,16)10-13/h11-12,14H,5-10H2,1-4H3
InChIKeyAZPRTYOVPAJAKP-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine (CID 55106885) is N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine is CC(C)NCC1(CCOC(C)C)CCS(=O)(=O)C1.
What is the InChIKey of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine?
The InChIKey is AZPRTYOVPAJAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-11(2)14-9-13(5-7-17-12(3)4)6-8-18(15,16)10-13/h11-12,14H,5-10H2,1-4H3.
What are the key properties of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine?
N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine has a molecular weight of 277.43 g/mol, XLogP of 1.60, 7 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-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 55106885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).