4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide

C10H12Cl2N2O2S — CID 114920871

IUPAC4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cc(CCl)c(Cl)cn2)CC1
InChIInChI=1S/C10H12Cl2N2O2S/c11-6-8-5-10(13-7-9(8)12)14-1-3-17(15,16)4-2-14/h5,7H,1-4,6H2
InChIKeySHPRGTZVPNDFJW-UHFFFAOYSA-N
MW295.19 g/mol
LogP1.71
Rot. Bonds2

About 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide

4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 114920871) has the molecular formula C10H12Cl2N2O2S and a molecular weight of 295.19 g/mol. Its IUPAC name is 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
PubChem CID114920871
Molecular FormulaC10H12Cl2N2O2S
Molecular Weight295.19 g/mol
Exact Mass294.00
IUPAC Name4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cc(CCl)c(Cl)cn2)CC1
InChIInChI=1S/C10H12Cl2N2O2S/c11-6-8-5-10(13-7-9(8)12)14-1-3-17(15,16)4-2-14/h5,7H,1-4,6H2
InChIKeySHPRGTZVPNDFJW-UHFFFAOYSA-N
XLogP1.71
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 61256629
1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane
CID 114921058
[2-(8-azaspiro[4.5]decan-8-yl)-5-chloro-4-pyridinyl]methanol
CID 114920391
5-chloro-4-(chloromethyl)-2-(3-phenylpyrrolidin-1-yl)pyridine
CID 114921014
[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methanamine
CID 62286351
1-[5-chloro-4-(hydroxymethyl)-2-pyridinyl]piperidin-4-ol
CID 114920202
N-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropanamine
CID 114924960
[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methanamine
CID 43581088
4-[6-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 62255196
5-chloro-4-(chloromethyl)-2-(1,2,4-triazol-1-yl)pyridine
CID 114921142
5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
CID 114921090
5-chloro-4-(chloromethyl)-2-(4,5-dimethylimidazol-1-yl)pyridine
CID 114921158

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide (CID 114920871) is 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2cc(CCl)c(Cl)cn2)CC1.
What is the InChIKey of 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SHPRGTZVPNDFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O2S/c11-6-8-5-10(13-7-9(8)12)14-1-3-17(15,16)4-2-14/h5,7H,1-4,6H2.
What are the key properties of 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 295.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 114920871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).