2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine

C10H13IN2S — CID 103062329

IUPAC2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCSC2)c(I)c1
InChIInChI=1S/C10H13IN2S/c11-9-5-7(12)1-2-10(9)13-8-3-4-14-6-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyWVGJRQJVOOSFBZ-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.79
Rot. Bonds2

About 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine

2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine (PubChem CID 103062329) has the molecular formula C10H13IN2S and a molecular weight of 320.20 g/mol. Its IUPAC name is 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine
PubChem CID103062329
Molecular FormulaC10H13IN2S
Molecular Weight320.20 g/mol
Exact Mass319.98
IUPAC Name2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCSC2)c(I)c1
InChIInChI=1S/C10H13IN2S/c11-9-5-7(12)1-2-10(9)13-8-3-4-14-6-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyWVGJRQJVOOSFBZ-UHFFFAOYSA-N
XLogP2.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine (CID 103062329) is 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine is Nc1ccc(NC2CCSC2)c(I)c1.
What is the InChIKey of 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine?
The InChIKey is WVGJRQJVOOSFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2S/c11-9-5-7(12)1-2-10(9)13-8-3-4-14-6-8/h1-2,5,8,13H,3-4,6,12H2.
What are the key properties of 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine?
2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine has a molecular weight of 320.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-(thiolan-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 103062329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).