4-chloro-1,1-dioxothiolan-3-amine

C4H8ClNO2S — CID 2770185

IUPAC4-chloro-1,1-dioxothiolan-3-amine
SMILESNC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C4H8ClNO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2,6H2
InChIKeyCOPRYPAOGCTLCJ-UHFFFAOYSA-N
MW169.63 g/mol
LogP-0.65
Rot. Bonds

About 4-chloro-1,1-dioxothiolan-3-amine

4-chloro-1,1-dioxothiolan-3-amine (PubChem CID 2770185) has the molecular formula C4H8ClNO2S and a molecular weight of 169.63 g/mol. Its IUPAC name is 4-chloro-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4-chloro-1,1-dioxothiolan-3-amine
PubChem CID2770185
Molecular FormulaC4H8ClNO2S
Molecular Weight169.63 g/mol
Exact Mass169.00
IUPAC Name4-chloro-1,1-dioxothiolan-3-amine
SMILESNC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C4H8ClNO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2,6H2
InChIKeyCOPRYPAOGCTLCJ-UHFFFAOYSA-N
XLogP-0.65
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 ≤ 5-0.65
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 4-chloro-1,1-dioxothiolan-3-amine?
The IUPAC name of 4-chloro-1,1-dioxothiolan-3-amine (CID 2770185) is 4-chloro-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4-chloro-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4-chloro-1,1-dioxothiolan-3-amine is NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of 4-chloro-1,1-dioxothiolan-3-amine?
The InChIKey is COPRYPAOGCTLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2,6H2.
What are the key properties of 4-chloro-1,1-dioxothiolan-3-amine?
4-chloro-1,1-dioxothiolan-3-amine has a molecular weight of 169.63 g/mol, XLogP of -0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 2770185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).