2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine

C14H29NO4S2 — CID 63195777

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine
SMILESCC(C)CNCC(CCCS(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO4S2/c1-12(2)9-15-10-13(5-4-7-20(3,16)17)14-6-8-21(18,19)11-14/h12-15H,4-11H2,1-3H3
InChIKeyMRUQMGOWHSVORB-UHFFFAOYSA-N
MW339.52 g/mol
LogP1.11
Rot. Bonds9

About 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine (PubChem CID 63195777) has the molecular formula C14H29NO4S2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine
PubChem CID63195777
Molecular FormulaC14H29NO4S2
Molecular Weight339.52 g/mol
Exact Mass339.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine
SMILESCC(C)CNCC(CCCS(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO4S2/c1-12(2)9-15-10-13(5-4-7-20(3,16)17)14-6-8-21(18,19)11-14/h12-15H,4-11H2,1-3H3
InChIKeyMRUQMGOWHSVORB-UHFFFAOYSA-N
XLogP1.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 62530846
2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
CID 65097119
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580
N-[2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propyl]-2-methylpropan-1-amine
CID 106705870
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729604
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
N-tert-butyl-2-cyclopentyl-5-methylsulfonylpentan-1-amine
CID 112570097

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine (CID 63195777) is 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine is CC(C)CNCC(CCCS(C)(=O)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine?
The InChIKey is MRUQMGOWHSVORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4S2/c1-12(2)9-15-10-13(5-4-7-20(3,16)17)14-6-8-21(18,19)11-14/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine has a molecular weight of 339.52 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine is sourced from PubChem (CID 63195777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).