4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine

C11H17ClN2O2S3 — CID 66378095

IUPAC4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1Cc1nc(CCl)cs1
InChIInChI=1S/C11H17ClN2O2S3/c1-2-19(15,16)11-8-17-4-3-14(11)6-10-13-9(5-12)7-18-10/h7,11H,2-6,8H2,1H3
InChIKeyMQHKMLCWIPBGQB-UHFFFAOYSA-N
MW340.92 g/mol
LogP2.19
Rot. Bonds5

About 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine

4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine (PubChem CID 66378095) has the molecular formula C11H17ClN2O2S3 and a molecular weight of 340.92 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine
PubChem CID66378095
Molecular FormulaC11H17ClN2O2S3
Molecular Weight340.92 g/mol
Exact Mass340.01
IUPAC Name4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1Cc1nc(CCl)cs1
InChIInChI=1S/C11H17ClN2O2S3/c1-2-19(15,16)11-8-17-4-3-14(11)6-10-13-9(5-12)7-18-10/h7,11H,2-6,8H2,1H3
InChIKeyMQHKMLCWIPBGQB-UHFFFAOYSA-N
XLogP2.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine (CID 66378095) is 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1Cc1nc(CCl)cs1.
What is the InChIKey of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is MQHKMLCWIPBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S3/c1-2-19(15,16)11-8-17-4-3-14(11)6-10-13-9(5-12)7-18-10/h7,11H,2-6,8H2,1H3.
What are the key properties of 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine?
4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 340.92 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66378095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).