trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane

C7H14OS2 — CID 163542679

IUPACtrans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane
SMILESC[C@@H]1CCCC[C@H]1OSS
InChIInChI=1S/C7H14OS2/c1-6-4-2-3-5-7(6)8-10-9/h6-7,9H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyFCLAZKUTIZGHHU-RNFRBKRXSA-N
MW178.32 g/mol
LogP3.07
Rot. Bonds2

About trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane

trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane (PubChem CID 163542679) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane
PubChem CID163542679
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Nametrans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane
SMILESC[C@@H]1CCCC[C@H]1OSS
InChIInChI=1S/C7H14OS2/c1-6-4-2-3-5-7(6)8-10-9/h6-7,9H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyFCLAZKUTIZGHHU-RNFRBKRXSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane?
The IUPAC name of trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane (CID 163542679) is trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane.
What is the SMILES notation for trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane?
The canonical SMILES for trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane is C[C@@H]1CCCC[C@H]1OSS.
What is the InChIKey of trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane?
The InChIKey is FCLAZKUTIZGHHU-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6-4-2-3-5-7(6)8-10-9/h6-7,9H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane?
trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane has a molecular weight of 178.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(disulfanyloxy)-2-methylcyclohexane is sourced from PubChem (CID 163542679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).