4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane

C18H28S — CID 59294690

IUPAC4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane
SMILESCC1CCC(=C2CCC(=C3CCSCC3)CC2)CC1
InChIInChI=1S/C18H28S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19-13-11-18/h14H,2-13H2,1H3
InChIKeyUSUHOQRWIKZCAH-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.89
Rot. Bonds

About 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane

4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane (PubChem CID 59294690) has the molecular formula C18H28S and a molecular weight of 276.49 g/mol. Its IUPAC name is 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane.

Molecular Properties

Compound Name4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane
PubChem CID59294690
Molecular FormulaC18H28S
Molecular Weight276.49 g/mol
Exact Mass276.19
IUPAC Name4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane
SMILESCC1CCC(=C2CCC(=C3CCSCC3)CC2)CC1
InChIInChI=1S/C18H28S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19-13-11-18/h14H,2-13H2,1H3
InChIKeyUSUHOQRWIKZCAH-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane?
The IUPAC name of 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane (CID 59294690) is 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane.
What is the SMILES notation for 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane?
The canonical SMILES for 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane is CC1CCC(=C2CCC(=C3CCSCC3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane?
The InChIKey is USUHOQRWIKZCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19-13-11-18/h14H,2-13H2,1H3.
What are the key properties of 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane?
4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane has a molecular weight of 276.49 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylcyclohexylidene)cyclohexylidene]thiane is sourced from PubChem (CID 59294690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).