2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine

C11H17N3O2S — CID 94908903

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C11H17N3O2S/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8/h8H,1-7,12H2/t8-/m0/s1
InChIKeyKBFLNPWQFJBKNI-QMMMGPOBSA-N
MW255.34 g/mol
LogP0.70
Rot. Bonds1

About 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine

2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 94908903) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID94908903
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine
SMILESNc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C11H17N3O2S/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8/h8H,1-7,12H2/t8-/m0/s1
InChIKeyKBFLNPWQFJBKNI-QMMMGPOBSA-N
XLogP0.70
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine (CID 94908903) is 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine is Nc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCCC2.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is KBFLNPWQFJBKNI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O2S/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8/h8H,1-7,12H2/t8-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine?
2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 255.34 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 94908903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).