(3E)-3-[(4-methoxyphenyl)methylidene]dithiolane

C11H12OS2 — CID 125475815

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]dithiolane
SMILESCOc1ccc(/C=C2\CCSS2)cc1
InChIInChI=1S/C11H12OS2/c1-12-10-4-2-9(3-5-10)8-11-6-7-13-14-11/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyKMUNRNKXTGUBRN-DHZHZOJOSA-N
MW224.35 g/mol
LogP3.82
Rot. Bonds2

About (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane

(3E)-3-[(4-methoxyphenyl)methylidene]dithiolane (PubChem CID 125475815) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]dithiolane
PubChem CID125475815
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]dithiolane
SMILESCOc1ccc(/C=C2\CCSS2)cc1
InChIInChI=1S/C11H12OS2/c1-12-10-4-2-9(3-5-10)8-11-6-7-13-14-11/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyKMUNRNKXTGUBRN-DHZHZOJOSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane (CID 125475815) is (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane is COc1ccc(/C=C2\CCSS2)cc1.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane?
The InChIKey is KMUNRNKXTGUBRN-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H12OS2/c1-12-10-4-2-9(3-5-10)8-11-6-7-13-14-11/h2-5,8H,6-7H2,1H3/b11-8+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane?
(3E)-3-[(4-methoxyphenyl)methylidene]dithiolane has a molecular weight of 224.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]dithiolane is sourced from PubChem (CID 125475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).