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

C11H21NS — CID 130684445

IUPAC2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine
SMILESC=C(C)CCN1CCSC(C)C1C
InChIInChI=1S/C11H21NS/c1-9(2)5-6-12-7-8-13-11(4)10(12)3/h10-11H,1,5-8H2,2-4H3
InChIKeyCGKRNOGQGNVIEN-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.78
Rot. Bonds3

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

2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine (PubChem CID 130684445) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine.

Molecular Properties

Compound Name2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine
PubChem CID130684445
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine
SMILESC=C(C)CCN1CCSC(C)C1C
InChIInChI=1S/C11H21NS/c1-9(2)5-6-12-7-8-13-11(4)10(12)3/h10-11H,1,5-8H2,2-4H3
InChIKeyCGKRNOGQGNVIEN-UHFFFAOYSA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine?
The IUPAC name of 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine (CID 130684445) is 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine.
What is the SMILES notation for 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine?
The canonical SMILES for 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine is C=C(C)CCN1CCSC(C)C1C.
What is the InChIKey of 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine?
The InChIKey is CGKRNOGQGNVIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-9(2)5-6-12-7-8-13-11(4)10(12)3/h10-11H,1,5-8H2,2-4H3.
What are the key properties of 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine?
2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine has a molecular weight of 199.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(3-methylbut-3-enyl)thiomorpholine is sourced from PubChem (CID 130684445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).