2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane

C14H20OS — CID 83935899

IUPAC2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane
SMILESCCSc1ccc(CC(C)C2OC2C)cc1
InChIInChI=1S/C14H20OS/c1-4-16-13-7-5-12(6-8-13)9-10(2)14-11(3)15-14/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyRNGOBEVKKIJGCS-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.76
Rot. Bonds5

About 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane

2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane (PubChem CID 83935899) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane.

Molecular Properties

Compound Name2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane
PubChem CID83935899
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane
SMILESCCSc1ccc(CC(C)C2OC2C)cc1
InChIInChI=1S/C14H20OS/c1-4-16-13-7-5-12(6-8-13)9-10(2)14-11(3)15-14/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyRNGOBEVKKIJGCS-UHFFFAOYSA-N
XLogP3.76
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methyloxiran-2-yl)propyl]benzonitrile
CID 83927494
2-[(4-ethylsulfanylphenyl)methyl]-3-methylbutan-1-ol
CID 116931016
2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83932750
1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene
CID 83935870
1-(4-ethylsulfanylphenyl)butan-2-ol
CID 91658585
2-[(4-ethylsulfanylphenyl)methyl]butan-1-amine
CID 116930905
2-(aminomethyl)-4-(4-ethylsulfanylphenyl)-3-methylbutan-1-ol
CID 83935827
2-[1-(5-ethylthiophen-2-yl)propan-2-yl]-3-methyloxirane
CID 83929451
(4-ethylsulfanylphenyl)methanamine
CID 12842467
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
2-[1-(4-chlorophenyl)propan-2-yl]-3-ethyloxirane
CID 83931196
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane?
The IUPAC name of 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane (CID 83935899) is 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane.
What is the SMILES notation for 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane?
The canonical SMILES for 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane is CCSc1ccc(CC(C)C2OC2C)cc1.
What is the InChIKey of 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane?
The InChIKey is RNGOBEVKKIJGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-4-16-13-7-5-12(6-8-13)9-10(2)14-11(3)15-14/h5-8,10-11,14H,4,9H2,1-3H3.
What are the key properties of 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane?
2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane has a molecular weight of 236.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane is sourced from PubChem (CID 83935899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).