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

C9H19NO2S — CID 62549519

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-9(2,3)10-6-8-4-5-13(11,12)7-8/h8,10H,4-7H2,1-3H3
InChIKeyHEXJQKADRGVARR-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.81
Rot. Bonds2

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

N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine (PubChem CID 62549519) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine
PubChem CID62549519
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-9(2,3)10-6-8-4-5-13(11,12)7-8/h8,10H,4-7H2,1-3H3
InChIKeyHEXJQKADRGVARR-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 12643601
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3-(Butylamino)-1lambda6-thiolane-1,1-dione
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3-(Isobutylamino)tetrahydrothiophene 1,1-dioxide hydrochloride
CID 16187048
3-(2-Methylpropane-2-sulfonyl)pyrrolidine hydrochloride
CID 76145203
3-Methyl-3-(methylamino)thiolane-1,1-dione
CID 3113017
3-(Isobutylamino)tetrahydrothiophene 1,1-dioxide
CID 3113026
3-[(Methylamino)methyl]-1lambda6-thiolane-1,1-dione
CID 53536960
3-[(Methylamino)methyl]-1lambda6-thiolane-1,1-dione hydrochloride
CID 53536959
N,3-dimethyltetrahydrothiophen-3-aminium 1,1-dioxide
CID 3848874
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine
CID 97262516
3-(2-Methylpropane-2-sulfonyl)pyrrolidine
CID 76145204

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine (CID 62549519) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine?
The InChIKey is HEXJQKADRGVARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,3)10-6-8-4-5-13(11,12)7-8/h8,10H,4-7H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine has a molecular weight of 205.32 g/mol, XLogP of 0.81, 2 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-methylpropan-2-amine is sourced from PubChem (CID 62549519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).