3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol

C11H13ClO2S — CID 116872868

IUPAC3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol
SMILESCOc1cc(C)c(C2(S)COC2)cc1Cl
InChIInChI=1S/C11H13ClO2S/c1-7-3-10(13-2)9(12)4-8(7)11(15)5-14-6-11/h3-4,15H,5-6H2,1-2H3
InChIKeyBLPRPZQBAFTCTO-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.81
Rot. Bonds2

About 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol

3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol (PubChem CID 116872868) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol
PubChem CID116872868
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol
SMILESCOc1cc(C)c(C2(S)COC2)cc1Cl
InChIInChI=1S/C11H13ClO2S/c1-7-3-10(13-2)9(12)4-8(7)11(15)5-14-6-11/h3-4,15H,5-6H2,1-2H3
InChIKeyBLPRPZQBAFTCTO-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
CID 116872346
[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]methanol
CID 116829719
3-[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]azetidine
CID 116870718
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
CID 116876485
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol
CID 116872891
1-(4-chloro-5-methoxy-2-methylphenyl)cyclopentan-1-amine
CID 84800208
1-chloro-5-iodo-2-methoxy-4-methylbenzene
CID 70931532
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]hydrazine
CID 116876261
(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610
3-(2-methoxy-4,5-dimethylphenyl)-3-(trifluoromethyl)oxetane
CID 116875861
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]-N-methylpropan-2-amine
CID 116872267

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol?
The IUPAC name of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol (CID 116872868) is 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol.
What is the SMILES notation for 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol?
The canonical SMILES for 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol is COc1cc(C)c(C2(S)COC2)cc1Cl.
What is the InChIKey of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol?
The InChIKey is BLPRPZQBAFTCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-7-3-10(13-2)9(12)4-8(7)11(15)5-14-6-11/h3-4,15H,5-6H2,1-2H3.
What are the key properties of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol?
3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol has a molecular weight of 244.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol is sourced from PubChem (CID 116872868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).