7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine

C21H41NS — CID 138599460

IUPAC7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine
SMILESCC/C1=C(\C)C=S(C)(C)(CC(C)CCCC(C)NC)CC=CC1
InChIInChI=1S/C21H41NS/c1-8-21-14-9-10-15-23(6,7,17-19(21)3)16-18(2)12-11-13-20(4)22-5/h9-10,17-18,20,22H,8,11-16H2,1-7H3/b10-9?,21-19-
InChIKeyAUUHZGDBXQSUHV-MGAHFUHESA-N
MW339.63 g/mol
LogP5.49
Rot. Bonds8

About 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine

7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine (PubChem CID 138599460) has the molecular formula C21H41NS and a molecular weight of 339.63 g/mol. Its IUPAC name is 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine.

Molecular Properties

Compound Name7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine
PubChem CID138599460
Molecular FormulaC21H41NS
Molecular Weight339.63 g/mol
Exact Mass339.30
IUPAC Name7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine
SMILESCC/C1=C(\C)C=S(C)(C)(CC(C)CCCC(C)NC)CC=CC1
InChIInChI=1S/C21H41NS/c1-8-21-14-9-10-15-23(6,7,17-19(21)3)16-18(2)12-11-13-20(4)22-5/h9-10,17-18,20,22H,8,11-16H2,1-7H3/b10-9?,21-19-
InChIKeyAUUHZGDBXQSUHV-MGAHFUHESA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine 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 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine?
The IUPAC name of 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine (CID 138599460) is 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine.
What is the SMILES notation for 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine?
The canonical SMILES for 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine is CC/C1=C(\C)C=S(C)(C)(CC(C)CCCC(C)NC)CC=CC1.
What is the InChIKey of 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine?
The InChIKey is AUUHZGDBXQSUHV-MGAHFUHESA-N. The full InChI is InChI=1S/C21H41NS/c1-8-21-14-9-10-15-23(6,7,17-19(21)3)16-18(2)12-11-13-20(4)22-5/h9-10,17-18,20,22H,8,11-16H2,1-7H3/b10-9?,21-19-.
What are the key properties of 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine?
7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine has a molecular weight of 339.63 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3Z)-4-ethyl-1,1,3-trimethyl-1λ6-thiacycloocta-1,3,6-trien-1-yl]-N,6-dimethylheptan-2-amine is sourced from PubChem (CID 138599460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).