2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane

C12H20S2 — CID 11138914

IUPAC2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane
SMILESC[C@@H]1CCCC[C@@H]1C=C1SCCCS1
InChIInChI=1S/C12H20S2/c1-10-5-2-3-6-11(10)9-12-13-7-4-8-14-12/h9-11H,2-8H2,1H3/t10-,11-/m1/s1
InChIKeyXEVABCXVYPDEHL-GHMZBOCLSA-N
MW228.43 g/mol
LogP4.52
Rot. Bonds1

About 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane

2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane (PubChem CID 11138914) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane.

Molecular Properties

Compound Name2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane
PubChem CID11138914
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane
SMILESC[C@@H]1CCCC[C@@H]1C=C1SCCCS1
InChIInChI=1S/C12H20S2/c1-10-5-2-3-6-11(10)9-12-13-7-4-8-14-12/h9-11H,2-8H2,1H3/t10-,11-/m1/s1
InChIKeyXEVABCXVYPDEHL-GHMZBOCLSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane?
The IUPAC name of 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane (CID 11138914) is 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane.
What is the SMILES notation for 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane?
The canonical SMILES for 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane is C[C@@H]1CCCC[C@@H]1C=C1SCCCS1.
What is the InChIKey of 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane?
The InChIKey is XEVABCXVYPDEHL-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20S2/c1-10-5-2-3-6-11(10)9-12-13-7-4-8-14-12/h9-11H,2-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane?
2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane has a molecular weight of 228.43 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-methylcyclohexyl]methylidene]-1,3-dithiane is sourced from PubChem (CID 11138914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).