cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone

C13H20OS2 — CID 106652137

IUPACcyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)C1=CCCCC1
InChIInChI=1S/C13H20OS2/c1-2-11-13(16-9-8-15-11)12(14)10-6-4-3-5-7-10/h6,11,13H,2-5,7-9H2,1H3
InChIKeyMJMVTYQULISZHC-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.68
Rot. Bonds3

About cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone

cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone (PubChem CID 106652137) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Namecyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone
PubChem CID106652137
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Namecyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)C1=CCCCC1
InChIInChI=1S/C13H20OS2/c1-2-11-13(16-9-8-15-11)12(14)10-6-4-3-5-7-10/h6,11,13H,2-5,7-9H2,1H3
InChIKeyMJMVTYQULISZHC-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone (CID 106652137) is cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone is CCC1SCCSC1C(=O)C1=CCCCC1.
What is the InChIKey of cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone?
The InChIKey is MJMVTYQULISZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-2-11-13(16-9-8-15-11)12(14)10-6-4-3-5-7-10/h6,11,13H,2-5,7-9H2,1H3.
What are the key properties of cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone?
cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone has a molecular weight of 256.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 106652137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).