2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide

C11H15ClO2S2 — CID 104522122

IUPAC2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Cl)Cc1cccs1
InChIInChI=1S/C11H15ClO2S2/c12-10(8-9-4-3-6-15-9)11-5-1-2-7-16(11,13)14/h3-4,6,10-11H,1-2,5,7-8H2
InChIKeyZRUVPXXNZUHGTG-UHFFFAOYSA-N
MW278.83 g/mol
LogP2.87
Rot. Bonds3

About 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide

2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide (PubChem CID 104522122) has the molecular formula C11H15ClO2S2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
PubChem CID104522122
Molecular FormulaC11H15ClO2S2
Molecular Weight278.83 g/mol
Exact Mass278.02
IUPAC Name2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Cl)Cc1cccs1
InChIInChI=1S/C11H15ClO2S2/c12-10(8-9-4-3-6-15-9)11-5-1-2-7-16(11,13)14/h3-4,6,10-11H,1-2,5,7-8H2
InChIKeyZRUVPXXNZUHGTG-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 52.87
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-[2-chloro-2-(2,2-dimethylcyclohexyl)ethyl]thiophene
CID 107183538
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521280
2-[2-(2-adamantyl)-2-chloroethyl]thiophene
CID 81095706
2-(2-bromo-2-cyclohexylethyl)thiophene
CID 63543626
3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide
CID 66050609
1-cycloheptyl-3-thiophen-2-ylpropan-2-amine
CID 114458094
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 104522099
2-(2-chloro-3-ethylpentyl)thiophene
CID 63520573
N-(1,2-dithiophen-2-ylethyl)cyclohexanamine
CID 43756050
1-cyclopentyl-N-ethyl-2-thiophen-2-ylethanamine
CID 61065338

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide?
The IUPAC name of 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide (CID 104522122) is 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Cl)Cc1cccs1.
What is the InChIKey of 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide?
The InChIKey is ZRUVPXXNZUHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S2/c12-10(8-9-4-3-6-15-9)11-5-1-2-7-16(11,13)14/h3-4,6,10-11H,1-2,5,7-8H2.
What are the key properties of 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide?
2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide has a molecular weight of 278.83 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide is sourced from PubChem (CID 104522122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).