N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine

C13H25NO3S — CID 82840504

IUPACN-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCS(=O)(=O)C1)C1CCC(C)O1
InChIInChI=1S/C13H25NO3S/c1-3-7-14-13(12-5-4-10(2)17-12)11-6-8-18(15,16)9-11/h10-14H,3-9H2,1-2H3
InChIKeyTWECWVFWBSAXSI-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.36
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine

N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine (PubChem CID 82840504) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
PubChem CID82840504
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCS(=O)(=O)C1)C1CCC(C)O1
InChIInChI=1S/C13H25NO3S/c1-3-7-14-13(12-5-4-10(2)17-12)11-6-8-18(15,16)9-11/h10-14H,3-9H2,1-2H3
InChIKeyTWECWVFWBSAXSI-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337005
N-[(3-methylcyclohexyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 104992048
1-(5-methyloxolan-2-yl)-N-propylpropan-1-amine
CID 114979569
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[2-cyclohexyl-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 115842084
1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
CID 113455496
4-methyl-1-(5-methyloxolan-2-yl)-N-propylpentan-1-amine
CID 115834351
N-[(3,4-dimethylcyclohexyl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 104989358
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine (CID 82840504) is N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine is CCCNC(C1CCS(=O)(=O)C1)C1CCC(C)O1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The InChIKey is TWECWVFWBSAXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-7-14-13(12-5-4-10(2)17-12)11-6-8-18(15,16)9-11/h10-14H,3-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine has a molecular weight of 275.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 82840504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).