2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane

C27H48S — CID 134321356

IUPAC2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane
SMILESCCCCCC(CC)CC1CC(C)C(C)C(C2CCC(C3C=CCCC3)S2)C1
InChIInChI=1S/C27H48S/c1-5-7-9-12-22(6-2)18-23-17-20(3)21(4)25(19-23)27-16-15-26(28-27)24-13-10-8-11-14-24/h10,13,20-27H,5-9,11-12,14-19H2,1-4H3
InChIKeyPVDJWIUSTOAONE-UHFFFAOYSA-N
MW404.75 g/mol
LogP8.90
Rot. Bonds9

About 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane

2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane (PubChem CID 134321356) has the molecular formula C27H48S and a molecular weight of 404.75 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane
PubChem CID134321356
Molecular FormulaC27H48S
Molecular Weight404.75 g/mol
Exact Mass404.35
IUPAC Name2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane
SMILESCCCCCC(CC)CC1CC(C)C(C)C(C2CCC(C3C=CCCC3)S2)C1
InChIInChI=1S/C27H48S/c1-5-7-9-12-22(6-2)18-23-17-20(3)21(4)25(19-23)27-16-15-26(28-27)24-13-10-8-11-14-24/h10,13,20-27H,5-9,11-12,14-19H2,1-4H3
InChIKeyPVDJWIUSTOAONE-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane?
The IUPAC name of 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane (CID 134321356) is 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane?
The canonical SMILES for 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane is CCCCCC(CC)CC1CC(C)C(C)C(C2CCC(C3C=CCCC3)S2)C1.
What is the InChIKey of 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane?
The InChIKey is PVDJWIUSTOAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48S/c1-5-7-9-12-22(6-2)18-23-17-20(3)21(4)25(19-23)27-16-15-26(28-27)24-13-10-8-11-14-24/h10,13,20-27H,5-9,11-12,14-19H2,1-4H3.
What are the key properties of 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane?
2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane has a molecular weight of 404.75 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane is sourced from PubChem (CID 134321356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).