5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide

C12H13BrINOS — CID 107303210

IUPAC5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(Br)ccc1I
InChIInChI=1S/C12H13BrINOS/c13-9-1-2-11(14)10(5-9)12(16)15-6-8-3-4-17-7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyMWQUPCPXTJXKIX-UHFFFAOYSA-N
MW426.12 g/mol
LogP3.54
Rot. Bonds3

About 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide

5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107303210) has the molecular formula C12H13BrINOS and a molecular weight of 426.12 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107303210
Molecular FormulaC12H13BrINOS
Molecular Weight426.12 g/mol
Exact Mass424.89
IUPAC Name5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(Br)ccc1I
InChIInChI=1S/C12H13BrINOS/c13-9-1-2-11(14)10(5-9)12(16)15-6-8-3-4-17-7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyMWQUPCPXTJXKIX-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.12
LogP ≤ 53.54
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

2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
4-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296392
5-bromo-2-iodo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 114033241
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
CID 115749078
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325742
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide (CID 107303210) is 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide is O=C(NCC1CCSC1)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is MWQUPCPXTJXKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINOS/c13-9-1-2-11(14)10(5-9)12(16)15-6-8-3-4-17-7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16).
What are the key properties of 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide?
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 426.12 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107303210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).