2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide

C10H13ClO2S2 — CID 164655231

IUPAC2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C(Cl)C2CCCS2(=O)=O)s1
InChIInChI=1S/C10H13ClO2S2/c1-7-4-5-8(14-7)10(11)9-3-2-6-15(9,12)13/h4-5,9-10H,2-3,6H2,1H3
InChIKeyXQRNTJIWINTRST-UHFFFAOYSA-N
MW264.80 g/mol
LogP2.91
Rot. Bonds2

About 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide

2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide (PubChem CID 164655231) has the molecular formula C10H13ClO2S2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
PubChem CID164655231
Molecular FormulaC10H13ClO2S2
Molecular Weight264.80 g/mol
Exact Mass264.00
IUPAC Name2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C(Cl)C2CCCS2(=O)=O)s1
InChIInChI=1S/C10H13ClO2S2/c1-7-4-5-8(14-7)10(11)9-3-2-6-15(9,12)13/h4-5,9-10H,2-3,6H2,1H3
InChIKeyXQRNTJIWINTRST-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 52.91
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-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521280
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
2-[bromo(cyclopentyl)methyl]-5-methylthiophene
CID 63435697
(1R)-1-cyclohexyl-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 81384118
[2-cyclopentyl-1-(5-methylthiophen-2-yl)ethyl]hydrazine
CID 105299011
trans-(1S,2S)-2-[1-(5-methylthiophen-2-yl)ethylamino]cyclopentan-1-ol
CID 102733244
2-cyclobutyloxy-2-(5-methylthiophen-2-yl)ethanamine
CID 62115241

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide (CID 164655231) is 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide is Cc1ccc(C(Cl)C2CCCS2(=O)=O)s1.
What is the InChIKey of 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is XQRNTJIWINTRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S2/c1-7-4-5-8(14-7)10(11)9-3-2-6-15(9,12)13/h4-5,9-10H,2-3,6H2,1H3.
What are the key properties of 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 264.80 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 164655231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).