2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane

C11H13ClOS — CID 114790539

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane
SMILESCC1(CSCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C11H13ClOS/c1-11(7-13-11)8-14-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyLHMSAYBWMBNOGZ-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane

2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane (PubChem CID 114790539) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane
PubChem CID114790539
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane
SMILESCC1(CSCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C11H13ClOS/c1-11(7-13-11)8-14-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyLHMSAYBWMBNOGZ-UHFFFAOYSA-N
XLogP3.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-2-methyloxirane
CID 2797369
1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790088
1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790082
[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol
CID 114792980
[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol
CID 114792986
2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile
CID 114790441
1-[(4-chlorophenyl)methyl]-3-[(2-methyloxiran-2-yl)methyl]imidazolidine
CID 150068506
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251
2-[(4-chlorophenyl)methyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 117228367

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane (CID 114790539) is 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane is CC1(CSCc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane?
The InChIKey is LHMSAYBWMBNOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-11(7-13-11)8-14-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane?
2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane has a molecular weight of 228.74 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane is sourced from PubChem (CID 114790539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).