2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine

C11H21NS — CID 130709446

IUPAC2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine
SMILESCC(C)=CCN1CCSC(C)(C)C1
InChIInChI=1S/C11H21NS/c1-10(2)5-6-12-7-8-13-11(3,4)9-12/h5H,6-9H2,1-4H3
InChIKeyYTCSYYGTKMBBOW-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.78
Rot. Bonds2

About 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine

2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine (PubChem CID 130709446) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine
PubChem CID130709446
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine
SMILESCC(C)=CCN1CCSC(C)(C)C1
InChIInChI=1S/C11H21NS/c1-10(2)5-6-12-7-8-13-11(3,4)9-12/h5H,6-9H2,1-4H3
InChIKeyYTCSYYGTKMBBOW-UHFFFAOYSA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine?
The IUPAC name of 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine (CID 130709446) is 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine?
The canonical SMILES for 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine is CC(C)=CCN1CCSC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine?
The InChIKey is YTCSYYGTKMBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-10(2)5-6-12-7-8-13-11(3,4)9-12/h5H,6-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine?
2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine has a molecular weight of 199.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylbut-2-enyl)thiomorpholine is sourced from PubChem (CID 130709446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).