1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine

C9H19NO2S — CID 61058303

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine
SMILESCC(C)C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h7-9H,3-6,10H2,1-2H3
InChIKeyNGWDKKSEEYCMMN-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.79
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine

1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine (PubChem CID 61058303) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine
PubChem CID61058303
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine
SMILESCC(C)C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h7-9H,3-6,10H2,1-2H3
InChIKeyNGWDKKSEEYCMMN-UHFFFAOYSA-N
XLogP0.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiophenethylamine, tetrahydro-alpha-methyl-, 1,1-dioxide, hydrochloride
CID 200358
(s)-5-Methyl-1-(methylsulfonyl)hexan-3-amine
CID 129846824
1-(1,1-Dioxothiolan-3-yl)propan-2-amine
CID 200359
1-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-amine
CID 105156314
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 105156458
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-methylhexan-2-amine
CID 105174443
1-(1,1-Dioxothiolan-3-yl)-1-fluoropropan-2-amine
CID 105449123
1-(1,1-Dioxothian-3-yl)-1-fluoropropan-2-amine
CID 105463169
1-(1,1-Dioxothian-4-yl)-1-fluoropropan-2-amine
CID 105463170
3-(1,1-Dioxothiolan-3-yl)-3-fluorobutan-2-amine
CID 105463171
3-(1,1-Dioxothiolan-3-yl)-3-fluorobutan-1-amine
CID 105463174
3-(1,1-Dioxothiolan-3-yl)-2-fluoro-2-methylpropan-1-amine
CID 105463176

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine (CID 61058303) is 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine is CC(C)C(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine?
The InChIKey is NGWDKKSEEYCMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine?
1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine has a molecular weight of 205.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-methylbutan-2-amine is sourced from PubChem (CID 61058303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).