N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride

C8H17ClNO2S- — CID 21179737

IUPACN-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride
SMILESCC(C)CNC1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C8H17NO2S.ClH/c1-7(2)5-9-8-3-4-12(10,11)6-8;/h7-9H,3-6H2,1-2H3;1H/p-1
InChIKeyZDLVGFBKARGQEG-UHFFFAOYSA-M
MW226.75 g/mol
LogP-2.58
Rot. Bonds3

About N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride

N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride (PubChem CID 21179737) has the molecular formula C8H17ClNO2S- and a molecular weight of 226.75 g/mol. Its IUPAC name is N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride.

Molecular Properties

Compound NameN-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride
PubChem CID21179737
Molecular FormulaC8H17ClNO2S-
Molecular Weight226.75 g/mol
Exact Mass226.07
IUPAC NameN-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride
SMILESCC(C)CNC1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C8H17NO2S.ClH/c1-7(2)5-9-8-3-4-12(10,11)6-8;/h7-9H,3-6H2,1-2H3;1H/p-1
InChIKeyZDLVGFBKARGQEG-UHFFFAOYSA-M
XLogP-2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride?
The IUPAC name of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride (CID 21179737) is N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride.
What is the SMILES notation for N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride?
The canonical SMILES for N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride is CC(C)CNC1CCS(=O)(=O)C1.[Cl-].
What is the InChIKey of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride?
The InChIKey is ZDLVGFBKARGQEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO2S.ClH/c1-7(2)5-9-8-3-4-12(10,11)6-8;/h7-9H,3-6H2,1-2H3;1H/p-1.
What are the key properties of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride?
N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride has a molecular weight of 226.75 g/mol, XLogP of -2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1,1-dioxothiolan-3-amine chloride is sourced from PubChem (CID 21179737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).