3,5-dichloro-2-propan-2-ylthiomorpholine

C7H13Cl2NS — CID 57193552

IUPAC3,5-dichloro-2-propan-2-ylthiomorpholine
SMILESCC(C)C1SCC(Cl)NC1Cl
InChIInChI=1S/C7H13Cl2NS/c1-4(2)6-7(9)10-5(8)3-11-6/h4-7,10H,3H2,1-2H3
InChIKeyICJGXISXKOMIEQ-UHFFFAOYSA-N
MW214.16 g/mol
LogP2.48
Rot. Bonds1

About 3,5-dichloro-2-propan-2-ylthiomorpholine

3,5-dichloro-2-propan-2-ylthiomorpholine (PubChem CID 57193552) has the molecular formula C7H13Cl2NS and a molecular weight of 214.16 g/mol. Its IUPAC name is 3,5-dichloro-2-propan-2-ylthiomorpholine.

Molecular Properties

Compound Name3,5-dichloro-2-propan-2-ylthiomorpholine
PubChem CID57193552
Molecular FormulaC7H13Cl2NS
Molecular Weight214.16 g/mol
Exact Mass213.01
IUPAC Name3,5-dichloro-2-propan-2-ylthiomorpholine
SMILESCC(C)C1SCC(Cl)NC1Cl
InChIInChI=1S/C7H13Cl2NS/c1-4(2)6-7(9)10-5(8)3-11-6/h4-7,10H,3H2,1-2H3
InChIKeyICJGXISXKOMIEQ-UHFFFAOYSA-N
XLogP2.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chloropropyl)thiomorpholine
CID 57286876
2-(1-Chloroethyl)thiomorpholine;hydrochloride
CID 135259605
2,4-Dichloro-6-methylsulfanylpiperidine
CID 141299403
2-(2-Chloroethyl)thiomorpholine
CID 23117903
4-chloro-2-methyl-N-(3-methylsulfanylpropyl)butan-1-amine
CID 116103796
4-chloro-N-(3-ethylsulfanylpropyl)-2-methylbutan-1-amine
CID 116103797
4-chloro-N-(2-ethylsulfanylethyl)-2-methylbutan-1-amine
CID 116103799
2-(1-Chloroethyl)thiomorpholine
CID 135259606

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-propan-2-ylthiomorpholine?
The IUPAC name of 3,5-dichloro-2-propan-2-ylthiomorpholine (CID 57193552) is 3,5-dichloro-2-propan-2-ylthiomorpholine.
What is the SMILES notation for 3,5-dichloro-2-propan-2-ylthiomorpholine?
The canonical SMILES for 3,5-dichloro-2-propan-2-ylthiomorpholine is CC(C)C1SCC(Cl)NC1Cl.
What is the InChIKey of 3,5-dichloro-2-propan-2-ylthiomorpholine?
The InChIKey is ICJGXISXKOMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NS/c1-4(2)6-7(9)10-5(8)3-11-6/h4-7,10H,3H2,1-2H3.
What are the key properties of 3,5-dichloro-2-propan-2-ylthiomorpholine?
3,5-dichloro-2-propan-2-ylthiomorpholine has a molecular weight of 214.16 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-propan-2-ylthiomorpholine is sourced from PubChem (CID 57193552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).