3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine

C7H10ClN3S2 — CID 130909157

IUPAC3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine
SMILESClCC1CSCCN1c1ncns1
InChIInChI=1S/C7H10ClN3S2/c8-3-6-4-12-2-1-11(6)7-9-5-10-13-7/h5-6H,1-4H2
InChIKeyIJVXODRCZXBFNB-UHFFFAOYSA-N
MW235.76 g/mol
LogP1.70
Rot. Bonds2

About 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine

3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine (PubChem CID 130909157) has the molecular formula C7H10ClN3S2 and a molecular weight of 235.76 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine.

Molecular Properties

Compound Name3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine
PubChem CID130909157
Molecular FormulaC7H10ClN3S2
Molecular Weight235.76 g/mol
Exact Mass235.00
IUPAC Name3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine
SMILESClCC1CSCCN1c1ncns1
InChIInChI=1S/C7H10ClN3S2/c8-3-6-4-12-2-1-11(6)7-9-5-10-13-7/h5-6H,1-4H2
InChIKeyIJVXODRCZXBFNB-UHFFFAOYSA-N
XLogP1.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine?
The IUPAC name of 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine (CID 130909157) is 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine.
What is the SMILES notation for 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine?
The canonical SMILES for 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine is ClCC1CSCCN1c1ncns1.
What is the InChIKey of 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine?
The InChIKey is IJVXODRCZXBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3S2/c8-3-6-4-12-2-1-11(6)7-9-5-10-13-7/h5-6H,1-4H2.
What are the key properties of 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine?
3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine has a molecular weight of 235.76 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(1,2,4-thiadiazol-5-yl)thiomorpholine is sourced from PubChem (CID 130909157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).