(3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride

C4H9Cl2NO2S — CID 112756488

IUPAC(3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCl.N[C@@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H/t3-,4-;/m1./s1
InChIKeyMKBVEVDILHMLNA-VKKIDBQXSA-N
MW206.09 g/mol
LogP-0.23
Rot. Bonds

About (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride

(3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride (PubChem CID 112756488) has the molecular formula C4H9Cl2NO2S and a molecular weight of 206.09 g/mol. Its IUPAC name is (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride
PubChem CID112756488
Molecular FormulaC4H9Cl2NO2S
Molecular Weight206.09 g/mol
Exact Mass204.97
IUPAC Name(3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCl.N[C@@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H/t3-,4-;/m1./s1
InChIKeyMKBVEVDILHMLNA-VKKIDBQXSA-N
XLogP-0.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 5-0.23
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 (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride?
The IUPAC name of (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride (CID 112756488) is (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride.
What is the SMILES notation for (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride?
The canonical SMILES for (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride is Cl.N[C@@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride?
The InChIKey is MKBVEVDILHMLNA-VKKIDBQXSA-N. The full InChI is InChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H/t3-,4-;/m1./s1.
What are the key properties of (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride?
(3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride has a molecular weight of 206.09 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-chloro-1,1-dioxothiolan-3-amine;hydrochloride is sourced from PubChem (CID 112756488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).