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

C12H23NO3S — CID 62719748

IUPACN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C12H23NO3S/c1-10(2)13-8-12(4-5-16-9-12)11-3-6-17(14,15)7-11/h10-11,13H,3-9H2,1-2H3
InChIKeyIGGUPUARYMLZNV-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.83
Rot. Bonds4

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

N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine (PubChem CID 62719748) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine
PubChem CID62719748
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C12H23NO3S/c1-10(2)13-8-12(4-5-16-9-12)11-3-6-17(14,15)7-11/h10-11,13H,3-9H2,1-2H3
InChIKeyIGGUPUARYMLZNV-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.83
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-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106705867
2-[1-(5-Propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]thiolane 1,1-dioxide
CID 134402281
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
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]propan-2-amine?
The IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine (CID 62719748) is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine is CC(C)NCC1(C2CCS(=O)(=O)C2)CCOC1.
What is the InChIKey of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine?
The InChIKey is IGGUPUARYMLZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(2)13-8-12(4-5-16-9-12)11-3-6-17(14,15)7-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine?
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-2-amine has a molecular weight of 261.39 g/mol, XLogP of 0.83, 4 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]propan-2-amine is sourced from PubChem (CID 62719748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).