(3S,4R)-1,1-dioxothiane-3,4-diamine

C5H12N2O2S — CID 124661417

IUPAC(3S,4R)-1,1-dioxothiane-3,4-diamine
SMILESN[C@@H]1CCS(=O)(=O)C[C@H]1N
InChIInChI=1S/C5H12N2O2S/c6-4-1-2-10(8,9)3-5(4)7/h4-5H,1-3,6-7H2/t4-,5-/m1/s1
InChIKeyLDHIEFRKRKWYDH-RFZPGFLSSA-N
MW164.23 g/mol
LogP-1.54
Rot. Bonds

About (3S,4R)-1,1-dioxothiane-3,4-diamine

(3S,4R)-1,1-dioxothiane-3,4-diamine (PubChem CID 124661417) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is (3S,4R)-1,1-dioxothiane-3,4-diamine.

Molecular Properties

Compound Name(3S,4R)-1,1-dioxothiane-3,4-diamine
PubChem CID124661417
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name(3S,4R)-1,1-dioxothiane-3,4-diamine
SMILESN[C@@H]1CCS(=O)(=O)C[C@H]1N
InChIInChI=1S/C5H12N2O2S/c6-4-1-2-10(8,9)3-5(4)7/h4-5H,1-3,6-7H2/t4-,5-/m1/s1
InChIKeyLDHIEFRKRKWYDH-RFZPGFLSSA-N
XLogP-1.54
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-iodo-1,1-dioxothian-4-amine
CID 89493495
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261
1,1-dioxothiolan-3-amine;hydrochloride
CID 2795201
3-(2-fluoroethyl)-1,1-dioxothian-4-amine
CID 115020249
1,1-dioxo-3-propylthian-4-amine
CID 83484055
1,1-dioxothiolan-3-amine;sulfuric acid
CID 154884353
tert-butyl N-[(3R,4R)-3-amino-1,1-dioxothian-4-yl]carbamate
CID 90939247
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
3-(2-methylphenyl)-1,1-dioxothian-4-amine
CID 84799838

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,1-dioxothiane-3,4-diamine?
The IUPAC name of (3S,4R)-1,1-dioxothiane-3,4-diamine (CID 124661417) is (3S,4R)-1,1-dioxothiane-3,4-diamine.
What is the SMILES notation for (3S,4R)-1,1-dioxothiane-3,4-diamine?
The canonical SMILES for (3S,4R)-1,1-dioxothiane-3,4-diamine is N[C@@H]1CCS(=O)(=O)C[C@H]1N.
What is the InChIKey of (3S,4R)-1,1-dioxothiane-3,4-diamine?
The InChIKey is LDHIEFRKRKWYDH-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H12N2O2S/c6-4-1-2-10(8,9)3-5(4)7/h4-5H,1-3,6-7H2/t4-,5-/m1/s1.
What are the key properties of (3S,4R)-1,1-dioxothiane-3,4-diamine?
(3S,4R)-1,1-dioxothiane-3,4-diamine has a molecular weight of 164.23 g/mol, XLogP of -1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,1-dioxothiane-3,4-diamine is sourced from PubChem (CID 124661417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).