2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine

C10H21NO2S — CID 62504150

IUPAC2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S/c1-8(2)5-10(6-11)9-3-4-14(12,13)7-9/h8-10H,3-7,11H2,1-2H3
InChIKeySINWMNIXHVFEEW-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.04
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine

2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine (PubChem CID 62504150) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine
PubChem CID62504150
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S/c1-8(2)5-10(6-11)9-3-4-14(12,13)7-9/h8-10H,3-7,11H2,1-2H3
InChIKeySINWMNIXHVFEEW-UHFFFAOYSA-N
XLogP1.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine (CID 62504150) is 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine is CC(C)CC(CN)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine?
The InChIKey is SINWMNIXHVFEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-8(2)5-10(6-11)9-3-4-14(12,13)7-9/h8-10H,3-7,11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine?
2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-methylpentan-1-amine is sourced from PubChem (CID 62504150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).