1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene

C22H38O2S — CID 123232466

IUPAC1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
SMILESCC(OSC1CCCCC1)OC1=CC=C(C(C(C)C)C(C)(C)C)CC1
InChIInChI=1S/C22H38O2S/c1-16(2)21(22(4,5)6)18-12-14-19(15-13-18)23-17(3)24-25-20-10-8-7-9-11-20/h12,14,16-17,20-21H,7-11,13,15H2,1-6H3
InChIKeyBDVBQOSJMZXPRX-UHFFFAOYSA-N
MW366.61 g/mol
LogP7.27
Rot. Bonds7

About 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene

1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene (PubChem CID 123232466) has the molecular formula C22H38O2S and a molecular weight of 366.61 g/mol. Its IUPAC name is 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
PubChem CID123232466
Molecular FormulaC22H38O2S
Molecular Weight366.61 g/mol
Exact Mass366.26
IUPAC Name1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
SMILESCC(OSC1CCCCC1)OC1=CC=C(C(C(C)C)C(C)(C)C)CC1
InChIInChI=1S/C22H38O2S/c1-16(2)21(22(4,5)6)18-12-14-19(15-13-18)23-17(3)24-25-20-10-8-7-9-11-20/h12,14,16-17,20-21H,7-11,13,15H2,1-6H3
InChIKeyBDVBQOSJMZXPRX-UHFFFAOYSA-N
XLogP7.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene (CID 123232466) is 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene is CC(OSC1CCCCC1)OC1=CC=C(C(C(C)C)C(C)(C)C)CC1.
What is the InChIKey of 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The InChIKey is BDVBQOSJMZXPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S/c1-16(2)21(22(4,5)6)18-12-14-19(15-13-18)23-17(3)24-25-20-10-8-7-9-11-20/h12,14,16-17,20-21H,7-11,13,15H2,1-6H3.
What are the key properties of 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene has a molecular weight of 366.61 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylsulfanyloxyethoxy)-4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123232466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).