(E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol

C17H33NO2S — CID 166920142

IUPAC(E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol
SMILESCCCCC/C=C/C(OCCN1CCOCC1)[C@H](C)CS
InChIInChI=1S/C17H33NO2S/c1-3-4-5-6-7-8-17(16(2)15-21)20-14-11-18-9-12-19-13-10-18/h7-8,16-17,21H,3-6,9-15H2,1-2H3/b8-7+/t16-,17?/m1/s1
InChIKeyLASKOSSAKNFDSA-POSLFEONSA-N
MW315.52 g/mol
LogP3.41
Rot. Bonds11

About (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol

(E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol (PubChem CID 166920142) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol.

Molecular Properties

Compound Name(E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol
PubChem CID166920142
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name(E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol
SMILESCCCCC/C=C/C(OCCN1CCOCC1)[C@H](C)CS
InChIInChI=1S/C17H33NO2S/c1-3-4-5-6-7-8-17(16(2)15-21)20-14-11-18-9-12-19-13-10-18/h7-8,16-17,21H,3-6,9-15H2,1-2H3/b8-7+/t16-,17?/m1/s1
InChIKeyLASKOSSAKNFDSA-POSLFEONSA-N
XLogP3.41
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol?
The IUPAC name of (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol (CID 166920142) is (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol.
What is the SMILES notation for (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol?
The canonical SMILES for (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol is CCCCC/C=C/C(OCCN1CCOCC1)[C@H](C)CS.
What is the InChIKey of (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol?
The InChIKey is LASKOSSAKNFDSA-POSLFEONSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-3-4-5-6-7-8-17(16(2)15-21)20-14-11-18-9-12-19-13-10-18/h7-8,16-17,21H,3-6,9-15H2,1-2H3/b8-7+/t16-,17?/m1/s1.
What are the key properties of (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol?
(E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol has a molecular weight of 315.52 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-methyl-3-(2-morpholin-4-ylethoxy)dec-4-ene-1-thiol is sourced from PubChem (CID 166920142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).