4-(2-methoxypropan-2-ylsulfanyl)cyclohexene

C10H18OS — CID 154967025

IUPAC4-(2-methoxypropan-2-ylsulfanyl)cyclohexene
SMILESCOC(C)(C)SC1CC=CCC1
InChIInChI=1S/C10H18OS/c1-10(2,11-3)12-9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyMPXXUFGKUSHDBO-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.21
Rot. Bonds3

About 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene

4-(2-methoxypropan-2-ylsulfanyl)cyclohexene (PubChem CID 154967025) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene.

Molecular Properties

Compound Name4-(2-methoxypropan-2-ylsulfanyl)cyclohexene
PubChem CID154967025
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name4-(2-methoxypropan-2-ylsulfanyl)cyclohexene
SMILESCOC(C)(C)SC1CC=CCC1
InChIInChI=1S/C10H18OS/c1-10(2,11-3)12-9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3
InChIKeyMPXXUFGKUSHDBO-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene?
The IUPAC name of 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene (CID 154967025) is 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene.
What is the SMILES notation for 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene?
The canonical SMILES for 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene is COC(C)(C)SC1CC=CCC1.
What is the InChIKey of 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene?
The InChIKey is MPXXUFGKUSHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-10(2,11-3)12-9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene?
4-(2-methoxypropan-2-ylsulfanyl)cyclohexene has a molecular weight of 186.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropan-2-ylsulfanyl)cyclohexene is sourced from PubChem (CID 154967025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).