N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine

C13H25NO3S — CID 62907476

IUPACN-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CCS(=O)(=O)C2)CCOCC1
InChIInChI=1S/C13H25NO3S/c1-11(2)14-10-13(4-6-17-7-5-13)12-3-8-18(15,16)9-12/h11-12,14H,3-10H2,1-2H3
InChIKeyQMJNIVFKZUCKIT-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.22
Rot. Bonds4

About N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine

N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine (PubChem CID 62907476) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine
PubChem CID62907476
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CCS(=O)(=O)C2)CCOCC1
InChIInChI=1S/C13H25NO3S/c1-11(2)14-10-13(4-6-17-7-5-13)12-3-8-18(15,16)9-12/h11-12,14H,3-10H2,1-2H3
InChIKeyQMJNIVFKZUCKIT-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-2-amine
CID 65194272
N-[[1-(1,1-dioxothiolan-3-yl)cyclobutyl]methyl]propan-1-amine
CID 65194993
N-[(3-cycloheptyloxolan-3-yl)methyl]propan-2-amine
CID 82934192
N-[(1-cyclohexylcyclohexyl)methyl]propan-2-amine
CID 82933466
N-[(4-ethyloxan-4-yl)methyl]propan-2-amine
CID 62905554
N-[[4-(2-methylpropyl)oxan-4-yl]methyl]propan-2-amine
CID 62905553
N-[[4-(aminomethyl)oxan-4-yl]methyl]propan-2-amine
CID 115440025
N-[(4-ethyloxan-4-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 136529458
N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-2-amine
CID 55106931
N-[[4-[(4-cyclopropylpiperazin-1-yl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 62392915
4-[(propan-2-ylamino)methyl]oxepan-4-ol
CID 65080987
N-methyl-N-[[1-[(propan-2-ylamino)methyl]cyclopentyl]methyl]oxan-4-amine
CID 62258238

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine (CID 62907476) is N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(C2CCS(=O)(=O)C2)CCOCC1.
What is the InChIKey of N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine?
The InChIKey is QMJNIVFKZUCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-11(2)14-10-13(4-6-17-7-5-13)12-3-8-18(15,16)9-12/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine?
N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine has a molecular weight of 275.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-dioxothiolan-3-yl)oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62907476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).