(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone

C13H16INOS — CID 97007221

IUPAC(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
SMILESCc1cccc(I)c1C(=O)N1CCS[C@H](C)C1
InChIInChI=1S/C13H16INOS/c1-9-4-3-5-11(14)12(9)13(16)15-6-7-17-10(2)8-15/h3-5,10H,6-8H2,1-2H3/t10-/m1/s1
InChIKeyOHBWQKLWPVMJSU-SNVBAGLBSA-N
MW361.25 g/mol
LogP3.18
Rot. Bonds1

About (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone

(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone (PubChem CID 97007221) has the molecular formula C13H16INOS and a molecular weight of 361.25 g/mol. Its IUPAC name is (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
PubChem CID97007221
Molecular FormulaC13H16INOS
Molecular Weight361.25 g/mol
Exact Mass361.00
IUPAC Name(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
SMILESCc1cccc(I)c1C(=O)N1CCS[C@H](C)C1
InChIInChI=1S/C13H16INOS/c1-9-4-3-5-11(14)12(9)13(16)15-6-7-17-10(2)8-15/h3-5,10H,6-8H2,1-2H3/t10-/m1/s1
InChIKeyOHBWQKLWPVMJSU-SNVBAGLBSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611669
(2-bromo-4-methylphenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115766000
1H-indol-7-yl-(2-methylthiomorpholin-4-yl)methanone
CID 113244798
5-(2-methylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 115730350
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-methylthiomorpholin-4-yl)methanone
CID 115617368
(6-amino-2-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone;hydrochloride
CID 119999097
(2-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611734
(2-fluoro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 107363058
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
CID 115612080
(3-hydroxy-4-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115696759
3-(2-methylthiomorpholine-4-carbonyl)-1H-pyridin-4-one
CID 103337464

Frequently Asked Questions

What is the IUPAC name of (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone?
The IUPAC name of (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone (CID 97007221) is (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone.
What is the SMILES notation for (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone?
The canonical SMILES for (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone is Cc1cccc(I)c1C(=O)N1CCS[C@H](C)C1.
What is the InChIKey of (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone?
The InChIKey is OHBWQKLWPVMJSU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16INOS/c1-9-4-3-5-11(14)12(9)13(16)15-6-7-17-10(2)8-15/h3-5,10H,6-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone?
(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone has a molecular weight of 361.25 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone is sourced from PubChem (CID 97007221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).