5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol

C12H16N2O2S2 — CID 107342912

IUPAC5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol
SMILESO=S1(=O)N=CN(CCCCCS)c2ccccc21
InChIInChI=1S/C12H16N2O2S2/c15-18(16)12-7-3-2-6-11(12)14(10-13-18)8-4-1-5-9-17/h2-3,6-7,10,17H,1,4-5,8-9H2
InChIKeySRJUCUORCQTYMD-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.32
Rot. Bonds5

About 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol

5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol (PubChem CID 107342912) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol.

Molecular Properties

Compound Name5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol
PubChem CID107342912
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol
SMILESO=S1(=O)N=CN(CCCCCS)c2ccccc21
InChIInChI=1S/C12H16N2O2S2/c15-18(16)12-7-3-2-6-11(12)14(10-13-18)8-4-1-5-9-17/h2-3,6-7,10,17H,1,4-5,8-9H2
InChIKeySRJUCUORCQTYMD-UHFFFAOYSA-N
XLogP2.32
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol?
The IUPAC name of 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol (CID 107342912) is 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol.
What is the SMILES notation for 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol?
The canonical SMILES for 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol is O=S1(=O)N=CN(CCCCCS)c2ccccc21.
What is the InChIKey of 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol?
The InChIKey is SRJUCUORCQTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c15-18(16)12-7-3-2-6-11(12)14(10-13-18)8-4-1-5-9-17/h2-3,6-7,10,17H,1,4-5,8-9H2.
What are the key properties of 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol?
5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol has a molecular weight of 284.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol is sourced from PubChem (CID 107342912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).