2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide

C12H15Cl2NO2S — CID 113422574

IUPAC2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Cl)Cc1ccncc1Cl
InChIInChI=1S/C12H15Cl2NO2S/c13-10(7-9-4-5-15-8-11(9)14)12-3-1-2-6-18(12,16)17/h4-5,8,10,12H,1-3,6-7H2
InChIKeyHCHADLKFWLJEIO-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.85
Rot. Bonds3

About 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide

2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide (PubChem CID 113422574) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
PubChem CID113422574
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC Name2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Cl)Cc1ccncc1Cl
InChIInChI=1S/C12H15Cl2NO2S/c13-10(7-9-4-5-15-8-11(9)14)12-3-1-2-6-18(12,16)17/h4-5,8,10,12H,1-3,6-7H2
InChIKeyHCHADLKFWLJEIO-UHFFFAOYSA-N
XLogP2.85
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.85
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-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
CID 104522122
1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
CID 104520115
1-(7-bicyclo[4.1.0]heptanyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655798
4-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-3-chloropyridine
CID 112655850
3-chloro-4-[2-chloro-2-[3-(trifluoromethyl)cyclohexyl]ethyl]pyridine
CID 115985083
4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine
CID 112656195
3-chloro-4-[2-chloro-2-(3-methyloxolan-2-yl)ethyl]pyridine
CID 112655937
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 112655545
3-chloro-4-(2-chloro-3,3,3-trifluoropropyl)pyridine
CID 112655896
4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine
CID 115985104
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655734
1-(3-chloro-4-pyridinyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 112655636

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide?
The IUPAC name of 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide (CID 113422574) is 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Cl)Cc1ccncc1Cl.
What is the InChIKey of 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide?
The InChIKey is HCHADLKFWLJEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S/c13-10(7-9-4-5-15-8-11(9)14)12-3-1-2-6-18(12,16)17/h4-5,8,10,12H,1-3,6-7H2.
What are the key properties of 2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide?
2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide has a molecular weight of 308.23 g/mol, XLogP of 2.85, 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-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide is sourced from PubChem (CID 113422574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).