4-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C8H17NO2S — CID 83484053

IUPAC4-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CC1CS(=O)(=O)CC1N
InChIInChI=1S/C8H17NO2S/c1-6(2)3-7-4-12(10,11)5-8(7)9/h6-8H,3-5,9H2,1-2H3
InChIKeyNNNBHAXTUYOKBP-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.40
Rot. Bonds2

About 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine

4-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 83484053) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID83484053
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CC1CS(=O)(=O)CC1N
InChIInChI=1S/C8H17NO2S/c1-6(2)3-7-4-12(10,11)5-8(7)9/h6-8H,3-5,9H2,1-2H3
InChIKeyNNNBHAXTUYOKBP-UHFFFAOYSA-N
XLogP0.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 83484053) is 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine is CC(C)CC1CS(=O)(=O)CC1N.
What is the InChIKey of 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is NNNBHAXTUYOKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-6(2)3-7-4-12(10,11)5-8(7)9/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
4-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 83484053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).