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

C10H21NO2S — CID 61058007

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S/c1-3-9(2)6-11-7-10-4-5-14(12,13)8-10/h9-11H,3-8H2,1-2H3
InChIKeyHGORFOWKAOWVQY-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.06
Rot. Bonds5

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

N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine (PubChem CID 61058007) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine
PubChem CID61058007
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S/c1-3-9(2)6-11-7-10-4-5-14(12,13)8-10/h9-11H,3-8H2,1-2H3
InChIKeyHGORFOWKAOWVQY-UHFFFAOYSA-N
XLogP1.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine (CID 61058007) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine is CCC(C)CNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine?
The InChIKey is HGORFOWKAOWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-3-9(2)6-11-7-10-4-5-14(12,13)8-10/h9-11H,3-8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 61058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).