5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione

C14H22OS — CID 90740767

IUPAC5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione
SMILESC=C(C=C(C(=C)OC)C(C)(C)CC)C(C)=S
InChIInChI=1S/C14H22OS/c1-8-14(5,6)13(11(3)15-7)9-10(2)12(4)16/h9H,2-3,8H2,1,4-7H3
InChIKeyIHEFNAKVCLNUHX-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.46
Rot. Bonds6

About 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione

5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione (PubChem CID 90740767) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione.

Molecular Properties

Compound Name5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione
PubChem CID90740767
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione
SMILESC=C(C=C(C(=C)OC)C(C)(C)CC)C(C)=S
InChIInChI=1S/C14H22OS/c1-8-14(5,6)13(11(3)15-7)9-10(2)12(4)16/h9H,2-3,8H2,1,4-7H3
InChIKeyIHEFNAKVCLNUHX-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione?
The IUPAC name of 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione (CID 90740767) is 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione.
What is the SMILES notation for 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione?
The canonical SMILES for 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione is C=C(C=C(C(=C)OC)C(C)(C)CC)C(C)=S.
What is the InChIKey of 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione?
The InChIKey is IHEFNAKVCLNUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-8-14(5,6)13(11(3)15-7)9-10(2)12(4)16/h9H,2-3,8H2,1,4-7H3.
What are the key properties of 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione?
5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione has a molecular weight of 238.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethenyl)-6,6-dimethyl-3-methylideneoct-4-ene-2-thione is sourced from PubChem (CID 90740767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).