2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane

C13H22S2 — CID 10633955

IUPAC2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane
SMILESC=C1[C@H](C)CCC[C@]1(C)C1SCCCS1
InChIInChI=1S/C13H22S2/c1-10-6-4-7-13(3,11(10)2)12-14-8-5-9-15-12/h10,12H,2,4-9H2,1,3H3/t10-,13+/m1/s1
InChIKeyDXKWIOCFSYVGNM-MFKMUULPSA-N
MW242.45 g/mol
LogP4.57
Rot. Bonds1

About 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane

2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane (PubChem CID 10633955) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane
PubChem CID10633955
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane
SMILESC=C1[C@H](C)CCC[C@]1(C)C1SCCCS1
InChIInChI=1S/C13H22S2/c1-10-6-4-7-13(3,11(10)2)12-14-8-5-9-15-12/h10,12H,2,4-9H2,1,3H3/t10-,13+/m1/s1
InChIKeyDXKWIOCFSYVGNM-MFKMUULPSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane?
The IUPAC name of 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane (CID 10633955) is 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane.
What is the SMILES notation for 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane?
The canonical SMILES for 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane is C=C1[C@H](C)CCC[C@]1(C)C1SCCCS1.
What is the InChIKey of 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane?
The InChIKey is DXKWIOCFSYVGNM-MFKMUULPSA-N. The full InChI is InChI=1S/C13H22S2/c1-10-6-4-7-13(3,11(10)2)12-14-8-5-9-15-12/h10,12H,2,4-9H2,1,3H3/t10-,13+/m1/s1.
What are the key properties of 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane?
2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane has a molecular weight of 242.45 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-1,3-dithiane is sourced from PubChem (CID 10633955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).