5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene

C16H24F2S — CID 167148405

IUPAC5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene
SMILESCC(C)(C)C1C=CC(SC2CC(F)CC(F)C2)=CC1
InChIInChI=1S/C16H24F2S/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4,6-7,11-13,15H,5,8-10H2,1-3H3
InChIKeySMWZRDIFYZNBGK-UHFFFAOYSA-N
MW286.43 g/mol
LogP5.45
Rot. Bonds2

About 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene

5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene (PubChem CID 167148405) has the molecular formula C16H24F2S and a molecular weight of 286.43 g/mol. Its IUPAC name is 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene
PubChem CID167148405
Molecular FormulaC16H24F2S
Molecular Weight286.43 g/mol
Exact Mass286.16
IUPAC Name5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene
SMILESCC(C)(C)C1C=CC(SC2CC(F)CC(F)C2)=CC1
InChIInChI=1S/C16H24F2S/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4,6-7,11-13,15H,5,8-10H2,1-3H3
InChIKeySMWZRDIFYZNBGK-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene (CID 167148405) is 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene is CC(C)(C)C1C=CC(SC2CC(F)CC(F)C2)=CC1.
What is the InChIKey of 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene?
The InChIKey is SMWZRDIFYZNBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2S/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4,6-7,11-13,15H,5,8-10H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene?
5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene has a molecular weight of 286.43 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 167148405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).