N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride

C6H13Cl2NO2S — CID 17139019

IUPACN-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCl.O=S1(=O)CCC(NCCCl)C1
InChIInChI=1S/C6H12ClNO2S.ClH/c7-2-3-8-6-1-4-11(9,10)5-6;/h6,8H,1-5H2;1H
InChIKeyQSKQEXPHBJFTOW-UHFFFAOYSA-N
MW234.15 g/mol
LogP0.42
Rot. Bonds3

About N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride

N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride (PubChem CID 17139019) has the molecular formula C6H13Cl2NO2S and a molecular weight of 234.15 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride
PubChem CID17139019
Molecular FormulaC6H13Cl2NO2S
Molecular Weight234.15 g/mol
Exact Mass233.00
IUPAC NameN-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCl.O=S1(=O)CCC(NCCCl)C1
InChIInChI=1S/C6H12ClNO2S.ClH/c7-2-3-8-6-1-4-11(9,10)5-6;/h6,8H,1-5H2;1H
InChIKeyQSKQEXPHBJFTOW-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride (CID 17139019) is N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride is Cl.O=S1(=O)CCC(NCCCl)C1.
What is the InChIKey of N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride?
The InChIKey is QSKQEXPHBJFTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2S.ClH/c7-2-3-8-6-1-4-11(9,10)5-6;/h6,8H,1-5H2;1H.
What are the key properties of N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride?
N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride has a molecular weight of 234.15 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,1-dioxothiolan-3-amine;hydrochloride is sourced from PubChem (CID 17139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).