(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane

C12H15IO — CID 132510677

IUPAC(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane
SMILESCc1cccc([C@]2(CI)OC2(C)C)c1
InChIInChI=1S/C12H15IO/c1-9-5-4-6-10(7-9)12(8-13)11(2,3)14-12/h4-7H,8H2,1-3H3/t12-/m0/s1
InChIKeyRYZHJDGFZQCEAF-LBPRGKRZSA-N
MW302.16 g/mol
LogP3.43
Rot. Bonds2

About (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane

(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane (PubChem CID 132510677) has the molecular formula C12H15IO and a molecular weight of 302.16 g/mol. Its IUPAC name is (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane.

Molecular Properties

Compound Name(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane
PubChem CID132510677
Molecular FormulaC12H15IO
Molecular Weight302.16 g/mol
Exact Mass302.02
IUPAC Name(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane
SMILESCc1cccc([C@]2(CI)OC2(C)C)c1
InChIInChI=1S/C12H15IO/c1-9-5-4-6-10(7-9)12(8-13)11(2,3)14-12/h4-7H,8H2,1-3H3/t12-/m0/s1
InChIKeyRYZHJDGFZQCEAF-LBPRGKRZSA-N
XLogP3.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-methylphenyl)oxirane
CID 62774936
1-(1-ethynylcyclopropyl)-3-methylbenzene
CID 165442265
[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one
CID 122380107
[2-(3-methylphenyl)oxetan-2-yl]methanol
CID 117258789
5-methyl-5-(3-methylphenyl)oxolan-2-one
CID 10679234
2-methyl-2-(3-methylphenyl)-1,3-dithiolane
CID 58896074
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460
2-methyl-2-(3-methylphenyl)morpholine;hydrochloride
CID 121230111
formonitrile;1-iodo-3-methylbenzene
CID 174826916
ethane;4-ethyl-4-(3-methylphenyl)oxane
CID 143442459
6-methyl-6-(3-methylphenyl)morpholin-3-one
CID 117159206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane?
The IUPAC name of (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane (CID 132510677) is (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane.
What is the SMILES notation for (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane?
The canonical SMILES for (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane is Cc1cccc([C@]2(CI)OC2(C)C)c1.
What is the InChIKey of (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane?
The InChIKey is RYZHJDGFZQCEAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15IO/c1-9-5-4-6-10(7-9)12(8-13)11(2,3)14-12/h4-7H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane?
(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane has a molecular weight of 302.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane is sourced from PubChem (CID 132510677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).