4-(3-methyl-3-pentylnonyl)thiomorpholine

C19H39NS — CID 134441480

IUPAC4-(3-methyl-3-pentylnonyl)thiomorpholine
SMILESCCCCCCC(C)(CCCCC)CCN1CCSCC1
InChIInChI=1S/C19H39NS/c1-4-6-8-10-12-19(3,11-9-7-5-2)13-14-20-15-17-21-18-16-20/h4-18H2,1-3H3
InChIKeyHWGZXKPXHOVFFF-UHFFFAOYSA-N
MW313.59 g/mol
LogP5.98
Rot. Bonds12

About 4-(3-methyl-3-pentylnonyl)thiomorpholine

4-(3-methyl-3-pentylnonyl)thiomorpholine (PubChem CID 134441480) has the molecular formula C19H39NS and a molecular weight of 313.59 g/mol. Its IUPAC name is 4-(3-methyl-3-pentylnonyl)thiomorpholine.

Molecular Properties

Compound Name4-(3-methyl-3-pentylnonyl)thiomorpholine
PubChem CID134441480
Molecular FormulaC19H39NS
Molecular Weight313.59 g/mol
Exact Mass313.28
IUPAC Name4-(3-methyl-3-pentylnonyl)thiomorpholine
SMILESCCCCCCC(C)(CCCCC)CCN1CCSCC1
InChIInChI=1S/C19H39NS/c1-4-6-8-10-12-19(3,11-9-7-5-2)13-14-20-15-17-21-18-16-20/h4-18H2,1-3H3
InChIKeyHWGZXKPXHOVFFF-UHFFFAOYSA-N
XLogP5.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-3-pentylnonyl)thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-3-pentylnonyl)thiomorpholine?
The IUPAC name of 4-(3-methyl-3-pentylnonyl)thiomorpholine (CID 134441480) is 4-(3-methyl-3-pentylnonyl)thiomorpholine.
What is the SMILES notation for 4-(3-methyl-3-pentylnonyl)thiomorpholine?
The canonical SMILES for 4-(3-methyl-3-pentylnonyl)thiomorpholine is CCCCCCC(C)(CCCCC)CCN1CCSCC1.
What is the InChIKey of 4-(3-methyl-3-pentylnonyl)thiomorpholine?
The InChIKey is HWGZXKPXHOVFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NS/c1-4-6-8-10-12-19(3,11-9-7-5-2)13-14-20-15-17-21-18-16-20/h4-18H2,1-3H3.
What are the key properties of 4-(3-methyl-3-pentylnonyl)thiomorpholine?
4-(3-methyl-3-pentylnonyl)thiomorpholine has a molecular weight of 313.59 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-3-pentylnonyl)thiomorpholine is sourced from PubChem (CID 134441480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).