3-(2-methoxyethylsulfanyl)cyclohexene

C9H16OS — CID 131224475

IUPAC3-(2-methoxyethylsulfanyl)cyclohexene
SMILESCOCCSC1C=CCCC1
InChIInChI=1S/C9H16OS/c1-10-7-8-11-9-5-3-2-4-6-9/h3,5,9H,2,4,6-8H2,1H3
InChIKeyHCNAOAWYLACHPE-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.47
Rot. Bonds4

About 3-(2-methoxyethylsulfanyl)cyclohexene

3-(2-methoxyethylsulfanyl)cyclohexene (PubChem CID 131224475) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)cyclohexene.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)cyclohexene
PubChem CID131224475
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(2-methoxyethylsulfanyl)cyclohexene
SMILESCOCCSC1C=CCCC1
InChIInChI=1S/C9H16OS/c1-10-7-8-11-9-5-3-2-4-6-9/h3,5,9H,2,4,6-8H2,1H3
InChIKeyHCNAOAWYLACHPE-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)cyclohexene?
The IUPAC name of 3-(2-methoxyethylsulfanyl)cyclohexene (CID 131224475) is 3-(2-methoxyethylsulfanyl)cyclohexene.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)cyclohexene?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)cyclohexene is COCCSC1C=CCCC1.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)cyclohexene?
The InChIKey is HCNAOAWYLACHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-10-7-8-11-9-5-3-2-4-6-9/h3,5,9H,2,4,6-8H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)cyclohexene?
3-(2-methoxyethylsulfanyl)cyclohexene has a molecular weight of 172.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)cyclohexene is sourced from PubChem (CID 131224475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).