(3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane

C23H39FS — CID 167148406

IUPAC(3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane
SMILESCC1=CC(S(C)(C2=CC(C)CC(C)C2)C2CCC(F)CC2)CC(C)C1
InChIInChI=1S/C23H39FS/c1-16-10-17(2)13-22(12-16)25(5,21-8-6-20(24)7-9-21)23-14-18(3)11-19(4)15-23/h12,14,16-17,19-21,23H,6-11,13,15H2,1-5H3
InChIKeyAPUXWVKKUBNDMU-UHFFFAOYSA-N
MW366.63 g/mol
LogP7.40
Rot. Bonds3

About (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane

(3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane (PubChem CID 167148406) has the molecular formula C23H39FS and a molecular weight of 366.63 g/mol. Its IUPAC name is (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane.

Molecular Properties

Compound Name(3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane
PubChem CID167148406
Molecular FormulaC23H39FS
Molecular Weight366.63 g/mol
Exact Mass366.28
IUPAC Name(3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane
SMILESCC1=CC(S(C)(C2=CC(C)CC(C)C2)C2CCC(F)CC2)CC(C)C1
InChIInChI=1S/C23H39FS/c1-16-10-17(2)13-22(12-16)25(5,21-8-6-20(24)7-9-21)23-14-18(3)11-19(4)15-23/h12,14,16-17,19-21,23H,6-11,13,15H2,1-5H3
InChIKeyAPUXWVKKUBNDMU-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane?
The IUPAC name of (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane (CID 167148406) is (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane.
What is the SMILES notation for (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane?
The canonical SMILES for (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane is CC1=CC(S(C)(C2=CC(C)CC(C)C2)C2CCC(F)CC2)CC(C)C1.
What is the InChIKey of (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane?
The InChIKey is APUXWVKKUBNDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FS/c1-16-10-17(2)13-22(12-16)25(5,21-8-6-20(24)7-9-21)23-14-18(3)11-19(4)15-23/h12,14,16-17,19-21,23H,6-11,13,15H2,1-5H3.
What are the key properties of (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane?
(3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane has a molecular weight of 366.63 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-λ4-sulfane is sourced from PubChem (CID 167148406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).