4-[4-(thian-4-ylidene)cyclohexylidene]thiane

C16H24S2 — CID 10493045

IUPAC4-[4-(thian-4-ylidene)cyclohexylidene]thiane
SMILESC1CC(=C2CCC(=C3CCSCC3)CC2)CCS1
InChIInChI=1S/C16H24S2/c1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15/h1-12H2
InChIKeyRRCFUTKADQVFNR-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.21
Rot. Bonds

About 4-[4-(thian-4-ylidene)cyclohexylidene]thiane

4-[4-(thian-4-ylidene)cyclohexylidene]thiane (PubChem CID 10493045) has the molecular formula C16H24S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 4-[4-(thian-4-ylidene)cyclohexylidene]thiane.

Molecular Properties

Compound Name4-[4-(thian-4-ylidene)cyclohexylidene]thiane
PubChem CID10493045
Molecular FormulaC16H24S2
Molecular Weight280.50 g/mol
Exact Mass280.13
IUPAC Name4-[4-(thian-4-ylidene)cyclohexylidene]thiane
SMILESC1CC(=C2CCC(=C3CCSCC3)CC2)CCS1
InChIInChI=1S/C16H24S2/c1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15/h1-12H2
InChIKeyRRCFUTKADQVFNR-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.21
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 4-[4-(thian-4-ylidene)cyclohexylidene]thiane?
The IUPAC name of 4-[4-(thian-4-ylidene)cyclohexylidene]thiane (CID 10493045) is 4-[4-(thian-4-ylidene)cyclohexylidene]thiane.
What is the SMILES notation for 4-[4-(thian-4-ylidene)cyclohexylidene]thiane?
The canonical SMILES for 4-[4-(thian-4-ylidene)cyclohexylidene]thiane is C1CC(=C2CCC(=C3CCSCC3)CC2)CCS1.
What is the InChIKey of 4-[4-(thian-4-ylidene)cyclohexylidene]thiane?
The InChIKey is RRCFUTKADQVFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S2/c1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15/h1-12H2.
What are the key properties of 4-[4-(thian-4-ylidene)cyclohexylidene]thiane?
4-[4-(thian-4-ylidene)cyclohexylidene]thiane has a molecular weight of 280.50 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thian-4-ylidene)cyclohexylidene]thiane is sourced from PubChem (CID 10493045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).