3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine

C11H20ClNS — CID 131008203

IUPAC3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine
SMILESCC1(CN2CCSCC2CCl)CCC1
InChIInChI=1S/C11H20ClNS/c1-11(3-2-4-11)9-13-5-6-14-8-10(13)7-12/h10H,2-9H2,1H3
InChIKeyOZZFDOJOFONOEO-UHFFFAOYSA-N
MW233.81 g/mol
LogP2.83
Rot. Bonds3

About 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine

3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine (PubChem CID 131008203) has the molecular formula C11H20ClNS and a molecular weight of 233.81 g/mol. Its IUPAC name is 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine
PubChem CID131008203
Molecular FormulaC11H20ClNS
Molecular Weight233.81 g/mol
Exact Mass233.10
IUPAC Name3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine
SMILESCC1(CN2CCSCC2CCl)CCC1
InChIInChI=1S/C11H20ClNS/c1-11(3-2-4-11)9-13-5-6-14-8-10(13)7-12/h10H,2-9H2,1H3
InChIKeyOZZFDOJOFONOEO-UHFFFAOYSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.81
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylcyclobutyl)methyl]thiomorpholine?
The IUPAC name of 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine (CID 131008203) is 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine.
What is the SMILES notation for 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine?
The canonical SMILES for 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine is CC1(CN2CCSCC2CCl)CCC1.
What is the InChIKey of 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine?
The InChIKey is OZZFDOJOFONOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNS/c1-11(3-2-4-11)9-13-5-6-14-8-10(13)7-12/h10H,2-9H2,1H3.
What are the key properties of 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine?
3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine has a molecular weight of 233.81 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-[(1-methylcyclobutyl)methyl]thiomorpholine is sourced from PubChem (CID 131008203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).