2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium

C6H13ClNO2S+ — CID 7321781

IUPAC2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium
SMILESO=S1(=O)CC[C@H]([NH2+]CCCl)C1
InChIInChI=1S/C6H12ClNO2S/c7-2-3-8-6-1-4-11(9,10)5-6/h6,8H,1-5H2/p+1/t6-/m0/s1
InChIKeyKNPLWGRWYXRNPK-LURJTMIESA-O
MW198.69 g/mol
LogP-1.02
Rot. Bonds3

About 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium

2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium (PubChem CID 7321781) has the molecular formula C6H13ClNO2S+ and a molecular weight of 198.69 g/mol. Its IUPAC name is 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium.

Molecular Properties

Compound Name2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium
PubChem CID7321781
Molecular FormulaC6H13ClNO2S+
Molecular Weight198.69 g/mol
Exact Mass198.04
IUPAC Name2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium
SMILESO=S1(=O)CC[C@H]([NH2+]CCCl)C1
InChIInChI=1S/C6H12ClNO2S/c7-2-3-8-6-1-4-11(9,10)5-6/h6,8H,1-5H2/p+1/t6-/m0/s1
InChIKeyKNPLWGRWYXRNPK-LURJTMIESA-O
XLogP-1.02
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethylamino)tetrahydrothiophene 1,1-dioxide
CID 2772117
3-(Methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 2770817
3-(Ethylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 16248236
N-(1,1-dioxidotetrahydrothien-3-yl)-N-propylamine hydrochloride
CID 9551893
(4-Chloro-1,1-dioxidotetrahydro-3-thienyl)amine
CID 2770185
3-(Propylamino)-1lambda6-thiolane-1,1-dione
CID 3703923
N-cyclopropyl-N-(1,1-dioxidotetrahydrothien-3-yl)amine hydrochloride
CID 16247867
(1,1-Dioxothiolan-3-yl)-methylazanium;chloride
CID 2736804
(3R,4S)-3-Amino-4-chlorotetrahydrothiophene 1,1-dioxide
CID 7058647
N-methyl-1,1-dioxothiolan-3-amine chloride
CID 21206462
1,1-dioxo-N-propylthiolan-3-amine chloride
CID 21206464
3-[(2-Chloroethyl)amino]thiolane-1,1-dione
CID 4918558

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium?
The IUPAC name of 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium (CID 7321781) is 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium.
What is the SMILES notation for 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium?
The canonical SMILES for 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium is O=S1(=O)CC[C@H]([NH2+]CCCl)C1.
What is the InChIKey of 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium?
The InChIKey is KNPLWGRWYXRNPK-LURJTMIESA-O. The full InChI is InChI=1S/C6H12ClNO2S/c7-2-3-8-6-1-4-11(9,10)5-6/h6,8H,1-5H2/p+1/t6-/m0/s1.
What are the key properties of 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium?
2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium has a molecular weight of 198.69 g/mol, XLogP of -1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-[(3S)-1,1-dioxothiolan-3-yl]azanium is sourced from PubChem (CID 7321781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).