(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine

C9H12N2O2S — CID 131037945

IUPAC(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine
SMILESNc1cccc2c1S(=O)(=O)CC[C@H]2N
InChIInChI=1S/C9H12N2O2S/c10-7-4-5-14(12,13)9-6(7)2-1-3-8(9)11/h1-3,7H,4-5,10-11H2/t7-/m1/s1
InChIKeyWSAIBHMDXQBZMM-SSDOTTSWSA-N
MW212.27 g/mol
LogP0.45
Rot. Bonds

About (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine

(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine (PubChem CID 131037945) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine.

Molecular Properties

Compound Name(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine
PubChem CID131037945
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine
SMILESNc1cccc2c1S(=O)(=O)CC[C@H]2N
InChIInChI=1S/C9H12N2O2S/c10-7-4-5-14(12,13)9-6(7)2-1-3-8(9)11/h1-3,7H,4-5,10-11H2/t7-/m1/s1
InChIKeyWSAIBHMDXQBZMM-SSDOTTSWSA-N
XLogP0.45
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine?
The IUPAC name of (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine (CID 131037945) is (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine.
What is the SMILES notation for (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine?
The canonical SMILES for (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine is Nc1cccc2c1S(=O)(=O)CC[C@H]2N.
What is the InChIKey of (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine?
The InChIKey is WSAIBHMDXQBZMM-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-7-4-5-14(12,13)9-6(7)2-1-3-8(9)11/h1-3,7H,4-5,10-11H2/t7-/m1/s1.
What are the key properties of (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine?
(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine has a molecular weight of 212.27 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine is sourced from PubChem (CID 131037945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).