2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane

C13H20OS2 — CID 11253877

IUPAC2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane
SMILESC1=CC(C2(CC3CO3)SCCCS2)CCC1
InChIInChI=1S/C13H20OS2/c1-2-5-11(6-3-1)13(9-12-10-14-12)15-7-4-8-16-13/h2,5,11-12H,1,3-4,6-10H2
InChIKeyLMSUKSDSSYYWQX-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.70
Rot. Bonds3

About 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane

2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane (PubChem CID 11253877) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane.

Molecular Properties

Compound Name2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane
PubChem CID11253877
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane
SMILESC1=CC(C2(CC3CO3)SCCCS2)CCC1
InChIInChI=1S/C13H20OS2/c1-2-5-11(6-3-1)13(9-12-10-14-12)15-7-4-8-16-13/h2,5,11-12H,1,3-4,6-10H2
InChIKeyLMSUKSDSSYYWQX-UHFFFAOYSA-N
XLogP3.70
TPSA12.53 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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane with MolForge

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Related Compounds

(2R)-2-[[2-[(2R)-2-methylpent-4-enyl]-1,3-dithian-2-yl]methyl]oxirane
CID 44477942
4-Cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane
CID 20514299
4-Cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
CID 70546085
2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane
CID 100978301

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane?
The IUPAC name of 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane (CID 11253877) is 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane.
What is the SMILES notation for 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane?
The canonical SMILES for 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane is C1=CC(C2(CC3CO3)SCCCS2)CCC1.
What is the InChIKey of 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane?
The InChIKey is LMSUKSDSSYYWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-2-5-11(6-3-1)13(9-12-10-14-12)15-7-4-8-16-13/h2,5,11-12H,1,3-4,6-10H2.
What are the key properties of 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane?
2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane has a molecular weight of 256.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohex-2-en-1-yl-1,3-dithian-2-yl)methyl]oxirane is sourced from PubChem (CID 11253877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).