4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine

C14H27NS — CID 174249079

IUPAC4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine
SMILESC=CC/C=C\SCCNC(C)CC(C)CC
InChIInChI=1S/C14H27NS/c1-5-7-8-10-16-11-9-15-14(4)12-13(3)6-2/h5,8,10,13-15H,1,6-7,9,11-12H2,2-4H3/b10-8-
InChIKeyMYVSKRLHZRTXOI-NTMALXAHSA-N
MW241.44 g/mol
LogP4.22
Rot. Bonds10

About 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine

4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine (PubChem CID 174249079) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine.

Molecular Properties

Compound Name4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine
PubChem CID174249079
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine
SMILESC=CC/C=C\SCCNC(C)CC(C)CC
InChIInChI=1S/C14H27NS/c1-5-7-8-10-16-11-9-15-14(4)12-13(3)6-2/h5,8,10,13-15H,1,6-7,9,11-12H2,2-4H3/b10-8-
InChIKeyMYVSKRLHZRTXOI-NTMALXAHSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-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 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine?
The IUPAC name of 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine (CID 174249079) is 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine.
What is the SMILES notation for 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine?
The canonical SMILES for 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine is C=CC/C=C\SCCNC(C)CC(C)CC.
What is the InChIKey of 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine?
The InChIKey is MYVSKRLHZRTXOI-NTMALXAHSA-N. The full InChI is InChI=1S/C14H27NS/c1-5-7-8-10-16-11-9-15-14(4)12-13(3)6-2/h5,8,10,13-15H,1,6-7,9,11-12H2,2-4H3/b10-8-.
What are the key properties of 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine?
4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine has a molecular weight of 241.44 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(1Z)-penta-1,4-dienyl]sulfanylethyl]hexan-2-amine is sourced from PubChem (CID 174249079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).