4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine

C7H12INS — CID 155136692

IUPAC4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine
SMILESCC1=C(C)N(I)CCCS1
InChIInChI=1S/C7H12INS/c1-6-7(2)10-5-3-4-9(6)8/h3-5H2,1-2H3
InChIKeyAQGBJNHNYUOEHT-UHFFFAOYSA-N
MW269.15 g/mol
LogP3.03
Rot. Bonds

About 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine

4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine (PubChem CID 155136692) has the molecular formula C7H12INS and a molecular weight of 269.15 g/mol. Its IUPAC name is 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine.

Molecular Properties

Compound Name4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine
PubChem CID155136692
Molecular FormulaC7H12INS
Molecular Weight269.15 g/mol
Exact Mass268.97
IUPAC Name4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine
SMILESCC1=C(C)N(I)CCCS1
InChIInChI=1S/C7H12INS/c1-6-7(2)10-5-3-4-9(6)8/h3-5H2,1-2H3
InChIKeyAQGBJNHNYUOEHT-UHFFFAOYSA-N
XLogP3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine?
The IUPAC name of 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine (CID 155136692) is 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine.
What is the SMILES notation for 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine?
The canonical SMILES for 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine is CC1=C(C)N(I)CCCS1.
What is the InChIKey of 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine?
The InChIKey is AQGBJNHNYUOEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INS/c1-6-7(2)10-5-3-4-9(6)8/h3-5H2,1-2H3.
What are the key properties of 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine?
4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine has a molecular weight of 269.15 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2,3-dimethyl-6,7-dihydro-5H-1,4-thiazepine is sourced from PubChem (CID 155136692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).