2-chloro-1,1-dioxothiolan-3-amine

C4H8ClNO2S — CID 142757877

IUPAC2-chloro-1,1-dioxothiolan-3-amine
SMILESNC1CCS(=O)(=O)C1Cl
InChIInChI=1S/C4H8ClNO2S/c5-4-3(6)1-2-9(4,7)8/h3-4H,1-2,6H2
InChIKeyXQZJYNRFICRFPA-UHFFFAOYSA-N
MW169.63 g/mol
LogP-0.30
Rot. Bonds

About 2-chloro-1,1-dioxothiolan-3-amine

2-chloro-1,1-dioxothiolan-3-amine (PubChem CID 142757877) has the molecular formula C4H8ClNO2S and a molecular weight of 169.63 g/mol. Its IUPAC name is 2-chloro-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name2-chloro-1,1-dioxothiolan-3-amine
PubChem CID142757877
Molecular FormulaC4H8ClNO2S
Molecular Weight169.63 g/mol
Exact Mass169.00
IUPAC Name2-chloro-1,1-dioxothiolan-3-amine
SMILESNC1CCS(=O)(=O)C1Cl
InChIInChI=1S/C4H8ClNO2S/c5-4-3(6)1-2-9(4,7)8/h3-4H,1-2,6H2
InChIKeyXQZJYNRFICRFPA-UHFFFAOYSA-N
XLogP-0.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.63
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-1,1-dioxothiolan-2-yl)ethanol
CID 66858921
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
(3S,4S)-3-iodo-1,1-dioxothian-4-amine
CID 89493495
3-(2-fluoroethyl)-1,1-dioxothian-4-amine
CID 115020249
1,1-dioxo-3-propylthian-4-amine
CID 83484055
5-chlorooxathiolane 2,2-dioxide
CID 118871827
4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine
CID 44557967
1-[(2R)-1,1-dioxothietan-2-yl]cyclohexan-1-amine
CID 46204799
(3R,3aR,6aS)-1,1-dioxo-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrol-3-amine
CID 139599497
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
(2R,3R)-2-bromo-1,1-dioxothiolan-3-ol
CID 95066177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1-dioxothiolan-3-amine?
The IUPAC name of 2-chloro-1,1-dioxothiolan-3-amine (CID 142757877) is 2-chloro-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 2-chloro-1,1-dioxothiolan-3-amine?
The canonical SMILES for 2-chloro-1,1-dioxothiolan-3-amine is NC1CCS(=O)(=O)C1Cl.
What is the InChIKey of 2-chloro-1,1-dioxothiolan-3-amine?
The InChIKey is XQZJYNRFICRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2S/c5-4-3(6)1-2-9(4,7)8/h3-4H,1-2,6H2.
What are the key properties of 2-chloro-1,1-dioxothiolan-3-amine?
2-chloro-1,1-dioxothiolan-3-amine has a molecular weight of 169.63 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 142757877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).