4-(5,5-dimethylheptyl)thiomorpholine

C13H27NS — CID 134250894

IUPAC4-(5,5-dimethylheptyl)thiomorpholine
SMILESCCC(C)(C)CCCCN1CCSCC1
InChIInChI=1S/C13H27NS/c1-4-13(2,3)7-5-6-8-14-9-11-15-12-10-14/h4-12H2,1-3H3
InChIKeyJWRUJWYNMCINCD-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds6

About 4-(5,5-dimethylheptyl)thiomorpholine

4-(5,5-dimethylheptyl)thiomorpholine (PubChem CID 134250894) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 4-(5,5-dimethylheptyl)thiomorpholine.

Molecular Properties

Compound Name4-(5,5-dimethylheptyl)thiomorpholine
PubChem CID134250894
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name4-(5,5-dimethylheptyl)thiomorpholine
SMILESCCC(C)(C)CCCCN1CCSCC1
InChIInChI=1S/C13H27NS/c1-4-13(2,3)7-5-6-8-14-9-11-15-12-10-14/h4-12H2,1-3H3
InChIKeyJWRUJWYNMCINCD-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylheptyl)thiomorpholine?
The IUPAC name of 4-(5,5-dimethylheptyl)thiomorpholine (CID 134250894) is 4-(5,5-dimethylheptyl)thiomorpholine.
What is the SMILES notation for 4-(5,5-dimethylheptyl)thiomorpholine?
The canonical SMILES for 4-(5,5-dimethylheptyl)thiomorpholine is CCC(C)(C)CCCCN1CCSCC1.
What is the InChIKey of 4-(5,5-dimethylheptyl)thiomorpholine?
The InChIKey is JWRUJWYNMCINCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-4-13(2,3)7-5-6-8-14-9-11-15-12-10-14/h4-12H2,1-3H3.
What are the key properties of 4-(5,5-dimethylheptyl)thiomorpholine?
4-(5,5-dimethylheptyl)thiomorpholine has a molecular weight of 229.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylheptyl)thiomorpholine is sourced from PubChem (CID 134250894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).