2-cyclohexyl-2-methoxyethanethiol

C9H18OS — CID 155822202

IUPAC2-cyclohexyl-2-methoxyethanethiol
SMILESCOC(CS)C1CCCCC1
InChIInChI=1S/C9H18OS/c1-10-9(7-11)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3
InChIKeyLDUFWJBHABGTPX-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.51
Rot. Bonds3

About 2-cyclohexyl-2-methoxyethanethiol

2-cyclohexyl-2-methoxyethanethiol (PubChem CID 155822202) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-cyclohexyl-2-methoxyethanethiol.

Molecular Properties

Compound Name2-cyclohexyl-2-methoxyethanethiol
PubChem CID155822202
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-cyclohexyl-2-methoxyethanethiol
SMILESCOC(CS)C1CCCCC1
InChIInChI=1S/C9H18OS/c1-10-9(7-11)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3
InChIKeyLDUFWJBHABGTPX-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-methoxyethanethiol?
The IUPAC name of 2-cyclohexyl-2-methoxyethanethiol (CID 155822202) is 2-cyclohexyl-2-methoxyethanethiol.
What is the SMILES notation for 2-cyclohexyl-2-methoxyethanethiol?
The canonical SMILES for 2-cyclohexyl-2-methoxyethanethiol is COC(CS)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-methoxyethanethiol?
The InChIKey is LDUFWJBHABGTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-10-9(7-11)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-cyclohexyl-2-methoxyethanethiol?
2-cyclohexyl-2-methoxyethanethiol has a molecular weight of 174.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-methoxyethanethiol is sourced from PubChem (CID 155822202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).