2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane

C18H26S2 — CID 135224519

IUPAC2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane
SMILESC#C/C=C(\C=C/C=C)C(C)(C)CC(C)(C)SCC1CS1
InChIInChI=1S/C18H26S2/c1-7-9-11-15(10-8-2)17(3,4)14-18(5,6)20-13-16-12-19-16/h2,7,9-11,16H,1,12-14H2,3-6H3/b11-9-,15-10+
InChIKeyPIEAOKDOMNULRC-LFHBGGBDSA-N
MW306.54 g/mol
LogP5.33
Rot. Bonds8

About 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane

2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane (PubChem CID 135224519) has the molecular formula C18H26S2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane.

Molecular Properties

Compound Name2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane
PubChem CID135224519
Molecular FormulaC18H26S2
Molecular Weight306.54 g/mol
Exact Mass306.15
IUPAC Name2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane
SMILESC#C/C=C(\C=C/C=C)C(C)(C)CC(C)(C)SCC1CS1
InChIInChI=1S/C18H26S2/c1-7-9-11-15(10-8-2)17(3,4)14-18(5,6)20-13-16-12-19-16/h2,7,9-11,16H,1,12-14H2,3-6H3/b11-9-,15-10+
InChIKeyPIEAOKDOMNULRC-LFHBGGBDSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane
CID 144946837
(3Z)-6,6-dimethyl-5-methylideneocta-1,3-dien-7-yne
CID 143798054
(5E,7Z)-5-ethenyl-2,4,4-trimethyldeca-5,7,9-trien-2-amine
CID 138630940
(3E,5Z)-4-tert-butyl-2-methoxyocta-1,3,5,7-tetraene
CID 130337292
(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyldeca-1,3,8-triene;ethane
CID 143385248
6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 72571250
(3Z,5E)-5-(2,3-dimethylbutan-2-yl)octa-1,3,5-triene
CID 145089593
(2E,4E)-3-amino-2-[(E)-pent-2-en-4-yn-2-yl]hepta-2,4,6-trienenitrile
CID 143427931
ethane;(3Z,5E)-5-ethynylhepta-1,3,5-triene
CID 143837264
ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol
CID 143661428
(Z)-3-tert-butylsulfanyl-2-methylhex-3-en-5-yn-2-ol
CID 12882488
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane?
The IUPAC name of 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane (CID 135224519) is 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane.
What is the SMILES notation for 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane?
The canonical SMILES for 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane is C#C/C=C(\C=C/C=C)C(C)(C)CC(C)(C)SCC1CS1.
What is the InChIKey of 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane?
The InChIKey is PIEAOKDOMNULRC-LFHBGGBDSA-N. The full InChI is InChI=1S/C18H26S2/c1-7-9-11-15(10-8-2)17(3,4)14-18(5,6)20-13-16-12-19-16/h2,7,9-11,16H,1,12-14H2,3-6H3/b11-9-,15-10+.
What are the key properties of 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane?
2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane has a molecular weight of 306.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane is sourced from PubChem (CID 135224519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).