2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane

C12H17ClOS — CID 83934926

IUPAC2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClOS/c1-3-8(7-10-9(4-2)14-10)11-5-6-12(13)15-11/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyQMOUORQYFBPYKA-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.46
Rot. Bonds5

About 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane

2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane (PubChem CID 83934926) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane
PubChem CID83934926
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClOS/c1-3-8(7-10-9(4-2)14-10)11-5-6-12(13)15-11/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyQMOUORQYFBPYKA-UHFFFAOYSA-N
XLogP4.46
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.46
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

2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
2-methyl-3-[2-[5-(2-methylpropyl)thiophen-2-yl]butyl]oxirane
CID 83929718
2-chloro-5-(1-chloropropyl)thiophene
CID 61086027
2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
CID 83922415
(1R)-1-(5-chlorothiophen-2-yl)propan-1-amine;hydrochloride
CID 171200569
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
1-(5-chlorothiophen-2-yl)-2-methylbutan-1-amine
CID 43114556
ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate
CID 170987502
(5-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387632
2-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]butan-1-ol
CID 116913224
1-(5-chlorothiophen-2-yl)-3-methylidenepentan-1-ol
CID 115817545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane (CID 83934926) is 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane?
The InChIKey is QMOUORQYFBPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-3-8(7-10-9(4-2)14-10)11-5-6-12(13)15-11/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane?
2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane has a molecular weight of 244.79 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83934926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).