(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine

C10H12OS — CID 129018263

IUPAC(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine
SMILESC=C1/C=C\C=C(\OC)C/C=C\S1
InChIInChI=1S/C10H12OS/c1-9-5-3-6-10(11-2)7-4-8-12-9/h3-6,8H,1,7H2,2H3/b5-3-,8-4-,10-6+
InChIKeyXCQYFUFIVUCKRA-SXLOHFSGSA-N
MW180.27 g/mol
LogP3.24
Rot. Bonds1

About (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine

(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine (PubChem CID 129018263) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine.

Molecular Properties

Compound Name(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine
PubChem CID129018263
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine
SMILESC=C1/C=C\C=C(\OC)C/C=C\S1
InChIInChI=1S/C10H12OS/c1-9-5-3-6-10(11-2)7-4-8-12-9/h3-6,8H,1,7H2,2H3/b5-3-,8-4-,10-6+
InChIKeyXCQYFUFIVUCKRA-SXLOHFSGSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine?
The IUPAC name of (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine (CID 129018263) is (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine.
What is the SMILES notation for (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine?
The canonical SMILES for (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine is C=C1/C=C\C=C(\OC)C/C=C\S1.
What is the InChIKey of (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine?
The InChIKey is XCQYFUFIVUCKRA-SXLOHFSGSA-N. The full InChI is InChI=1S/C10H12OS/c1-9-5-3-6-10(11-2)7-4-8-12-9/h3-6,8H,1,7H2,2H3/b5-3-,8-4-,10-6+.
What are the key properties of (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine?
(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine has a molecular weight of 180.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine is sourced from PubChem (CID 129018263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).