N-tert-butyl-1,1-dioxothiolan-3-amine

C8H17NO2S — CID 16788180

IUPACN-tert-butyl-1,1-dioxothiolan-3-amine
SMILESCC(C)(C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,3)9-7-4-5-12(10,11)6-7/h7,9H,4-6H2,1-3H3
InChIKeyDGEKCCATDHEUQY-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.56
Rot. Bonds1

About N-tert-butyl-1,1-dioxothiolan-3-amine

N-tert-butyl-1,1-dioxothiolan-3-amine (PubChem CID 16788180) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is N-tert-butyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1,1-dioxothiolan-3-amine
PubChem CID16788180
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameN-tert-butyl-1,1-dioxothiolan-3-amine
SMILESCC(C)(C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,3)9-7-4-5-12(10,11)6-7/h7,9H,4-6H2,1-3H3
InChIKeyDGEKCCATDHEUQY-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Ethylamino)tetrahydrothiophene 1,1-dioxide
CID 2772117
N-butyl-N-(1,1-dioxidotetrahydrothien-3-yl)amine hydrochloride
CID 12643601
3-Methyl-3-(methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 18559021
3-(Butylamino)-1lambda6-thiolane-1,1-dione
CID 2831159
3-(Isobutylamino)tetrahydrothiophene 1,1-dioxide hydrochloride
CID 16187048
3-(2-Methylpropane-2-sulfonyl)pyrrolidine hydrochloride
CID 76145203
Tetrahydro-N-methylthiophen-3-amine 1,1-dioxide
CID 2736805
3-(Methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 2770817
N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine hydrochloride
CID 6603363
3-Methyl-3-(methylamino)thiolane-1,1-dione
CID 3113017
N'-(1,1-Dioxidotetrahydrothien-3-Yl)-N,N-Diethylethane-1,2-Diamine
CID 16226707
[1-(Ethanesulfonyl)propan-2-yl](ethyl)amine
CID 54593046

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-tert-butyl-1,1-dioxothiolan-3-amine (CID 16788180) is N-tert-butyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-tert-butyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-tert-butyl-1,1-dioxothiolan-3-amine is CC(C)(C)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-tert-butyl-1,1-dioxothiolan-3-amine?
The InChIKey is DGEKCCATDHEUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,3)9-7-4-5-12(10,11)6-7/h7,9H,4-6H2,1-3H3.
What are the key properties of N-tert-butyl-1,1-dioxothiolan-3-amine?
N-tert-butyl-1,1-dioxothiolan-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 16788180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).