N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine

C13H25NO3S — CID 62720121

IUPACN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C13H25NO3S/c1-11(2)7-14-9-13(4-5-17-10-13)12-3-6-18(15,16)8-12/h11-12,14H,3-10H2,1-2H3
InChIKeyOTBYTWMSKPGNIX-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.07
Rot. Bonds5

About N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine

N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62720121) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID62720121
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C13H25NO3S/c1-11(2)7-14-9-13(4-5-17-10-13)12-3-6-18(15,16)8-12/h11-12,14H,3-10H2,1-2H3
InChIKeyOTBYTWMSKPGNIX-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62530036
2-(1,1-dioxothiolan-3-yl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62530640
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62530645
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62531255
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-Dioxothiolan-3-yl)-4-(3-methylbutoxy)butan-1-amine
CID 55083794
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-ethylbutan-1-amine
CID 55083802
2-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbutan-1-amine
CID 55083847
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-propan-2-yloxybutan-1-amine
CID 55083940
N-[2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutyl]cyclopropanamine
CID 55083990
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine
CID 55084035
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 55091719

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine (CID 62720121) is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(C2CCS(=O)(=O)C2)CCOC1.
What is the InChIKey of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is OTBYTWMSKPGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-11(2)7-14-9-13(4-5-17-10-13)12-3-6-18(15,16)8-12/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 275.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).