(7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine

C11H13ClS — CID 173481404

IUPAC(7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine
SMILESC=C1CCS/C=C/C=C(/Cl)C=C1C
InChIInChI=1S/C11H13ClS/c1-9-5-7-13-6-3-4-11(12)8-10(9)2/h3-4,6,8H,1,5,7H2,2H3/b6-3+,10-8?,11-4+
InChIKeyPPQVFIGCGVKZTG-ZWSKYZSMSA-N
MW212.75 g/mol
LogP4.26
Rot. Bonds

About (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine

(7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine (PubChem CID 173481404) has the molecular formula C11H13ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine.

Molecular Properties

Compound Name(7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine
PubChem CID173481404
Molecular FormulaC11H13ClS
Molecular Weight212.75 g/mol
Exact Mass212.04
IUPAC Name(7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine
SMILESC=C1CCS/C=C/C=C(/Cl)C=C1C
InChIInChI=1S/C11H13ClS/c1-9-5-7-13-6-3-4-11(12)8-10(9)2/h3-4,6,8H,1,5,7H2,2H3/b6-3+,10-8?,11-4+
InChIKeyPPQVFIGCGVKZTG-ZWSKYZSMSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.75
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine?
The IUPAC name of (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine (CID 173481404) is (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine.
What is the SMILES notation for (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine?
The canonical SMILES for (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine is C=C1CCS/C=C/C=C(/Cl)C=C1C.
What is the InChIKey of (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine?
The InChIKey is PPQVFIGCGVKZTG-ZWSKYZSMSA-N. The full InChI is InChI=1S/C11H13ClS/c1-9-5-7-13-6-3-4-11(12)8-10(9)2/h3-4,6,8H,1,5,7H2,2H3/b6-3+,10-8?,11-4+.
What are the key properties of (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine?
(7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine has a molecular weight of 212.75 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-7-chloro-5-methyl-4-methylidene-2,3-dihydrothiecine is sourced from PubChem (CID 173481404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).