2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide

C12H17ClO2S2 — CID 104521280

IUPAC2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
SMILESCCc1ccc(C(Cl)C2CCCCS2(=O)=O)s1
InChIInChI=1S/C12H17ClO2S2/c1-2-9-6-7-10(16-9)12(13)11-5-3-4-8-17(11,14)15/h6-7,11-12H,2-5,8H2,1H3
InChIKeyOUYLWLOEDJQJBF-UHFFFAOYSA-N
MW292.85 g/mol
LogP3.56
Rot. Bonds3

About 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide

2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide (PubChem CID 104521280) has the molecular formula C12H17ClO2S2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
PubChem CID104521280
Molecular FormulaC12H17ClO2S2
Molecular Weight292.85 g/mol
Exact Mass292.04
IUPAC Name2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
SMILESCCc1ccc(C(Cl)C2CCCCS2(=O)=O)s1
InChIInChI=1S/C12H17ClO2S2/c1-2-9-6-7-10(16-9)12(13)11-5-3-4-8-17(11,14)15/h6-7,11-12H,2-5,8H2,1H3
InChIKeyOUYLWLOEDJQJBF-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 164655231
2-[chloro(cyclobutyl)methyl]-5-ethylthiophene
CID 61082733
2-[chloro-(5-ethylthiophen-2-yl)methyl]oxolane
CID 61082899
2-(1-chloro-2-cyclohexylethyl)-5-ethylthiophene
CID 63431273
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
2-(5-chlorothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115841541
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
cycloheptyl-(5-ethylthiophen-2-yl)methanamine
CID 62587234
(R)-cyclopentyl-(5-ethylthiophen-2-yl)methanamine;hydrochloride
CID 171211749
3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 64903950
2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
CID 104522122

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide (CID 104521280) is 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide is CCc1ccc(C(Cl)C2CCCCS2(=O)=O)s1.
What is the InChIKey of 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide?
The InChIKey is OUYLWLOEDJQJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S2/c1-2-9-6-7-10(16-9)12(13)11-5-3-4-8-17(11,14)15/h6-7,11-12H,2-5,8H2,1H3.
What are the key properties of 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide?
2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide has a molecular weight of 292.85 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).