2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane

C21H38OS — CID 129183475

IUPAC2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
SMILESCC(C)C1=CCC(C(C)CCSC2CCC(C(C)C)OC2)CC1
InChIInChI=1S/C21H38OS/c1-15(2)18-6-8-19(9-7-18)17(5)12-13-23-20-10-11-21(16(3)4)22-14-20/h6,15-17,19-21H,7-14H2,1-5H3
InChIKeyWYHZHFUUGGMBAS-UHFFFAOYSA-N
MW338.60 g/mol
LogP6.33
Rot. Bonds7

About 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane

2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane (PubChem CID 129183475) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane.

Molecular Properties

Compound Name2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
PubChem CID129183475
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
SMILESCC(C)C1=CCC(C(C)CCSC2CCC(C(C)C)OC2)CC1
InChIInChI=1S/C21H38OS/c1-15(2)18-6-8-19(9-7-18)17(5)12-13-23-20-10-11-21(16(3)4)22-14-20/h6,15-17,19-21H,7-14H2,1-5H3
InChIKeyWYHZHFUUGGMBAS-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane?
The IUPAC name of 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane (CID 129183475) is 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane.
What is the SMILES notation for 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane?
The canonical SMILES for 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane is CC(C)C1=CCC(C(C)CCSC2CCC(C(C)C)OC2)CC1.
What is the InChIKey of 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane?
The InChIKey is WYHZHFUUGGMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38OS/c1-15(2)18-6-8-19(9-7-18)17(5)12-13-23-20-10-11-21(16(3)4)22-14-20/h6,15-17,19-21H,7-14H2,1-5H3.
What are the key properties of 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane?
2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane has a molecular weight of 338.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane is sourced from PubChem (CID 129183475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).