3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial

C15H29NS — CID 91454293

IUPAC3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial
SMILESC=CC(C(C=S)CNC)C(CC)CC(C)CC
InChIInChI=1S/C15H29NS/c1-6-12(4)9-13(7-2)15(8-3)14(11-17)10-16-5/h8,11-16H,3,6-7,9-10H2,1-2,4-5H3
InChIKeyVHFWLMQMQYJHIZ-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.09
Rot. Bonds10

About 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial

3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial (PubChem CID 91454293) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial.

Molecular Properties

Compound Name3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial
PubChem CID91454293
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial
SMILESC=CC(C(C=S)CNC)C(CC)CC(C)CC
InChIInChI=1S/C15H29NS/c1-6-12(4)9-13(7-2)15(8-3)14(11-17)10-16-5/h8,11-16H,3,6-7,9-10H2,1-2,4-5H3
InChIKeyVHFWLMQMQYJHIZ-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-ethyl-N-methylundec-10-en-1-amine
CID 17824889
2-ethyl-N-methyloct-7-en-1-amine
CID 17824985
(3R,7R)-3-ethyl-N,7-dimethylnon-8-en-1-amine
CID 89067329
4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
CID 123309984
2-ethyl-N,5,7-trimethylnon-8-en-1-amine
CID 123592820
(3S)-3-(ethylamino)-3-methylundec-10-ene-2-thione
CID 129060046
3-Ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
CID 130242953
N,4,6-trimethyl-2-pent-4-en-2-ylheptan-1-amine
CID 132195272
N,6-dimethyl-2-propyloct-7-en-1-amine
CID 137466874
N,5,8-trimethyl-6-propan-2-yl-2-prop-2-enyl-3-propyldec-9-en-1-amine
CID 138564145
N-methyl-8-prop-2-enylundec-10-en-1-amine
CID 140169332
N,2,4-trimethylnon-8-en-1-amine
CID 143374746

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial?
The IUPAC name of 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial (CID 91454293) is 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial.
What is the SMILES notation for 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial?
The canonical SMILES for 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial is C=CC(C(C=S)CNC)C(CC)CC(C)CC.
What is the InChIKey of 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial?
The InChIKey is VHFWLMQMQYJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-6-12(4)9-13(7-2)15(8-3)14(11-17)10-16-5/h8,11-16H,3,6-7,9-10H2,1-2,4-5H3.
What are the key properties of 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial?
3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial has a molecular weight of 255.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-ethyl-6-methyl-2-(methylaminomethyl)octanethial is sourced from PubChem (CID 91454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).