(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol

C32H48S2 — CID 88569386

IUPAC(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol
SMILESC=C(/C=C(\C=C(/S)C(C)(C)C)/C=C/C=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1)C(C)(C)C
InChIInChI=1S/C32H48S2/c1-23(29(2,3)4)19-24(20-26(33)30(5,6)7)17-15-14-16-18-25-21-27(31(8,9)10)34-28(22-25)32(11,12)13/h14-22,33H,1H2,2-13H3/b16-14+,17-15+,24-19-,26-20-
InChIKeyQHCNBBUZQJMFSI-YLXJQTQUSA-N
MW496.87 g/mol
LogP11.02
Rot. Bonds5

About (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol

(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol (PubChem CID 88569386) has the molecular formula C32H48S2 and a molecular weight of 496.87 g/mol. Its IUPAC name is (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol.

Molecular Properties

Compound Name(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol
PubChem CID88569386
Molecular FormulaC32H48S2
Molecular Weight496.87 g/mol
Exact Mass496.32
IUPAC Name(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol
SMILESC=C(/C=C(\C=C(/S)C(C)(C)C)/C=C/C=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1)C(C)(C)C
InChIInChI=1S/C32H48S2/c1-23(29(2,3)4)19-24(20-26(33)30(5,6)7)17-15-14-16-18-25-21-27(31(8,9)10)34-28(22-25)32(11,12)13/h14-22,33H,1H2,2-13H3/b16-14+,17-15+,24-19-,26-20-
InChIKeyQHCNBBUZQJMFSI-YLXJQTQUSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol?
The IUPAC name of (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol (CID 88569386) is (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol.
What is the SMILES notation for (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol?
The canonical SMILES for (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol is C=C(/C=C(\C=C(/S)C(C)(C)C)/C=C/C=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1)C(C)(C)C.
What is the InChIKey of (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol?
The InChIKey is QHCNBBUZQJMFSI-YLXJQTQUSA-N. The full InChI is InChI=1S/C32H48S2/c1-23(29(2,3)4)19-24(20-26(33)30(5,6)7)17-15-14-16-18-25-21-27(31(8,9)10)34-28(22-25)32(11,12)13/h14-22,33H,1H2,2-13H3/b16-14+,17-15+,24-19-,26-20-.
What are the key properties of (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol?
(3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol has a molecular weight of 496.87 g/mol, XLogP of 11.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,6E,8E)-10-(2,6-ditert-butylthiopyran-4-ylidene)-5-(3,3-dimethyl-2-methylidenebutylidene)-2,2-dimethyldeca-3,6,8-triene-3-thiol is sourced from PubChem (CID 88569386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).