1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene

C25H32S — CID 136650683

IUPAC1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene
SMILESC=C1C(C2CCCCC2)=CC(Sc2ccccc2)C=C1C1CCCCC1
InChIInChI=1S/C25H32S/c1-19-24(20-11-5-2-6-12-20)17-23(26-22-15-9-4-10-16-22)18-25(19)21-13-7-3-8-14-21/h4,9-10,15-18,20-21,23H,1-3,5-8,11-14H2
InChIKeyPFRMQWQWYXJDDX-UHFFFAOYSA-N
MW364.60 g/mol
LogP7.73
Rot. Bonds4

About 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene

1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene (PubChem CID 136650683) has the molecular formula C25H32S and a molecular weight of 364.60 g/mol. Its IUPAC name is 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene
PubChem CID136650683
Molecular FormulaC25H32S
Molecular Weight364.60 g/mol
Exact Mass364.22
IUPAC Name1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene
SMILESC=C1C(C2CCCCC2)=CC(Sc2ccccc2)C=C1C1CCCCC1
InChIInChI=1S/C25H32S/c1-19-24(20-11-5-2-6-12-20)17-23(26-22-15-9-4-10-16-22)18-25(19)21-13-7-3-8-14-21/h4,9-10,15-18,20-21,23H,1-3,5-8,11-14H2
InChIKeyPFRMQWQWYXJDDX-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene?
The IUPAC name of 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene (CID 136650683) is 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene.
What is the SMILES notation for 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene?
The canonical SMILES for 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene is C=C1C(C2CCCCC2)=CC(Sc2ccccc2)C=C1C1CCCCC1.
What is the InChIKey of 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene?
The InChIKey is PFRMQWQWYXJDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32S/c1-19-24(20-11-5-2-6-12-20)17-23(26-22-15-9-4-10-16-22)18-25(19)21-13-7-3-8-14-21/h4,9-10,15-18,20-21,23H,1-3,5-8,11-14H2.
What are the key properties of 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene?
1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene has a molecular weight of 364.60 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclohexyl-6-methylidene-3-phenylsulfanylcyclohexa-1,4-diene is sourced from PubChem (CID 136650683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).