(3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine

C10H13ClS — CID 143114397

IUPAC(3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine
SMILESCC/C1=C/SC/C=C\C(Cl)=C/C1
InChIInChI=1S/C10H13ClS/c1-2-9-5-6-10(11)4-3-7-12-8-9/h3-4,6,8H,2,5,7H2,1H3/b4-3-,9-8-,10-6+
InChIKeyXYODGHQKBBNLNH-GELBUTGUSA-N
MW200.73 g/mol
LogP4.10
Rot. Bonds1

About (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine

(3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine (PubChem CID 143114397) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine.

Molecular Properties

Compound Name(3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine
PubChem CID143114397
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name(3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine
SMILESCC/C1=C/SC/C=C\C(Cl)=C/C1
InChIInChI=1S/C10H13ClS/c1-2-9-5-6-10(11)4-3-7-12-8-9/h3-4,6,8H,2,5,7H2,1H3/b4-3-,9-8-,10-6+
InChIKeyXYODGHQKBBNLNH-GELBUTGUSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine?
The IUPAC name of (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine (CID 143114397) is (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine.
What is the SMILES notation for (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine?
The canonical SMILES for (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine is CC/C1=C/SC/C=C\C(Cl)=C/C1.
What is the InChIKey of (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine?
The InChIKey is XYODGHQKBBNLNH-GELBUTGUSA-N. The full InChI is InChI=1S/C10H13ClS/c1-2-9-5-6-10(11)4-3-7-12-8-9/h3-4,6,8H,2,5,7H2,1H3/b4-3-,9-8-,10-6+.
What are the key properties of (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine?
(3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine has a molecular weight of 200.73 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8Z)-5-chloro-8-ethyl-2,7-dihydrothionine is sourced from PubChem (CID 143114397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).