4-iodo-N-(thiolan-3-ylmethyl)benzamide

C12H14INOS — CID 107296392

IUPAC4-iodo-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1ccc(I)cc1
InChIInChI=1S/C12H14INOS/c13-11-3-1-10(2-4-11)12(15)14-7-9-5-6-16-8-9/h1-4,9H,5-8H2,(H,14,15)
InChIKeyCROUSJIZNNFAFL-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.77
Rot. Bonds3

About 4-iodo-N-(thiolan-3-ylmethyl)benzamide

4-iodo-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107296392) has the molecular formula C12H14INOS and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-iodo-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-iodo-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107296392
Molecular FormulaC12H14INOS
Molecular Weight347.22 g/mol
Exact Mass346.98
IUPAC Name4-iodo-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1ccc(I)cc1
InChIInChI=1S/C12H14INOS/c13-11-3-1-10(2-4-11)12(15)14-7-9-5-6-16-8-9/h1-4,9H,5-8H2,(H,14,15)
InChIKeyCROUSJIZNNFAFL-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-4-iodobenzamide
CID 42992498
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
2-oxo-N-(thiolan-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 107342929
4-iodo-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564144
4-(aminomethyl)-N-(thian-4-ylmethyl)benzamide
CID 113264057
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107303210
2-amino-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298151
4-amino-3-methoxy-N-(thiolan-3-ylmethyl)benzamide
CID 107294730
5-(thiolan-3-ylmethylcarbamoyl)furan-2-carboxylic acid
CID 107297808
5-iodo-N-(thian-4-ylmethyl)thiophene-3-carboxamide
CID 115625132
5-hydroxy-N-(thiolan-3-ylmethyl)pyridine-3-carboxamide
CID 107296482
2-oxo-N-(thiolan-3-ylmethyl)-1,3-dihydroindole-5-carboxamide
CID 107297840

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 4-iodo-N-(thiolan-3-ylmethyl)benzamide (CID 107296392) is 4-iodo-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 4-iodo-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 4-iodo-N-(thiolan-3-ylmethyl)benzamide is O=C(NCC1CCSC1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is CROUSJIZNNFAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INOS/c13-11-3-1-10(2-4-11)12(15)14-7-9-5-6-16-8-9/h1-4,9H,5-8H2,(H,14,15).
What are the key properties of 4-iodo-N-(thiolan-3-ylmethyl)benzamide?
4-iodo-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 347.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107296392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).