2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane

C12H20S2 — CID 69223828

IUPAC2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane
SMILESC[C@@H]1CC(=C2SCCCS2)C[C@H](C)C1
InChIInChI=1S/C12H20S2/c1-9-6-10(2)8-11(7-9)12-13-4-3-5-14-12/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyXGSBGIWWPFJVDR-AOOOYVTPSA-N
MW228.43 g/mol
LogP4.52
Rot. Bonds

About 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane

2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane (PubChem CID 69223828) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane
PubChem CID69223828
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane
SMILESC[C@@H]1CC(=C2SCCCS2)C[C@H](C)C1
InChIInChI=1S/C12H20S2/c1-9-6-10(2)8-11(7-9)12-13-4-3-5-14-12/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyXGSBGIWWPFJVDR-AOOOYVTPSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane (CID 69223828) is 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane is C[C@@H]1CC(=C2SCCCS2)C[C@H](C)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane?
The InChIKey is XGSBGIWWPFJVDR-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20S2/c1-9-6-10(2)8-11(7-9)12-13-4-3-5-14-12/h9-10H,3-8H2,1-2H3/t9-,10+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane?
2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane has a molecular weight of 228.43 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylcyclohexylidene]-1,3-dithiane is sourced from PubChem (CID 69223828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).