(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane

C20H38O2S2 — CID 70681561

IUPAC(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OSSO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H38O2S2/c1-13(2)17-9-7-15(5)11-19(17)21-23-24-22-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyZTQOUQGOZHUYNV-XRNRSJMDSA-N
MW374.66 g/mol
LogP7.15
Rot. Bonds7

About (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane

(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane (PubChem CID 70681561) has the molecular formula C20H38O2S2 and a molecular weight of 374.66 g/mol. Its IUPAC name is (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
PubChem CID70681561
Molecular FormulaC20H38O2S2
Molecular Weight374.66 g/mol
Exact Mass374.23
IUPAC Name(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OSSO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H38O2S2/c1-13(2)17-9-7-15(5)11-19(17)21-23-24-22-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyZTQOUQGOZHUYNV-XRNRSJMDSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane (CID 70681561) is (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OSSO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane?
The InChIKey is ZTQOUQGOZHUYNV-XRNRSJMDSA-N. The full InChI is InChI=1S/C20H38O2S2/c1-13(2)17-9-7-15(5)11-19(17)21-23-24-22-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane?
(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane has a molecular weight of 374.66 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane is sourced from PubChem (CID 70681561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).