(4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione

C19H26OS3 — CID 25001401

IUPAC(4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione
SMILESCOc1c(C(C)(C)C)cc(/C=C2\CSSC2=S)cc1C(C)(C)C
InChIInChI=1S/C19H26OS3/c1-18(2,3)14-9-12(8-13-11-22-23-17(13)21)10-15(16(14)20-7)19(4,5)6/h8-10H,11H2,1-7H3/b13-8+
InChIKeyPVEJMFULGQJIIP-MDWZMJQESA-N
MW366.62 g/mol
LogP6.40
Rot. Bonds2

About (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione

(4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione (PubChem CID 25001401) has the molecular formula C19H26OS3 and a molecular weight of 366.62 g/mol. Its IUPAC name is (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione.

Molecular Properties

Compound Name(4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione
PubChem CID25001401
Molecular FormulaC19H26OS3
Molecular Weight366.62 g/mol
Exact Mass366.11
IUPAC Name(4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione
SMILESCOc1c(C(C)(C)C)cc(/C=C2\CSSC2=S)cc1C(C)(C)C
InChIInChI=1S/C19H26OS3/c1-18(2,3)14-9-12(8-13-11-22-23-17(13)21)10-15(16(14)20-7)19(4,5)6/h8-10H,11H2,1-7H3/b13-8+
InChIKeyPVEJMFULGQJIIP-MDWZMJQESA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione?
The IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione (CID 25001401) is (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione.
What is the SMILES notation for (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione?
The canonical SMILES for (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione is COc1c(C(C)(C)C)cc(/C=C2\CSSC2=S)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione?
The InChIKey is PVEJMFULGQJIIP-MDWZMJQESA-N. The full InChI is InChI=1S/C19H26OS3/c1-18(2,3)14-9-12(8-13-11-22-23-17(13)21)10-15(16(14)20-7)19(4,5)6/h8-10H,11H2,1-7H3/b13-8+.
What are the key properties of (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione?
(4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione has a molecular weight of 366.62 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]dithiolane-3-thione is sourced from PubChem (CID 25001401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).