[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate

C27H33F2NS — CID 174197691

IUPAC[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESN#CSc1c(F)cc(C#CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)cc1F
InChIInChI=1S/C27H33F2NS/c28-25-16-22(17-26(29)27(25)31-18-30)6-5-19-7-11-23(12-8-19)24-13-9-21(10-14-24)15-20-3-1-2-4-20/h16-17,19-21,23-24H,1-4,7-15H2
InChIKeyKNGPEYUZHYHKNV-UHFFFAOYSA-N
MW441.63 g/mol
LogP8.08
Rot. Bonds4

About [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 174197691) has the molecular formula C27H33F2NS and a molecular weight of 441.63 g/mol. Its IUPAC name is [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
PubChem CID174197691
Molecular FormulaC27H33F2NS
Molecular Weight441.63 g/mol
Exact Mass441.23
IUPAC Name[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate
SMILESN#CSc1c(F)cc(C#CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)cc1F
InChIInChI=1S/C27H33F2NS/c28-25-16-22(17-26(29)27(25)31-18-30)6-5-19-7-11-23(12-8-19)24-13-9-21(10-14-24)15-20-3-1-2-4-20/h16-17,19-21,23-24H,1-4,7-15H2
InChIKeyKNGPEYUZHYHKNV-UHFFFAOYSA-N
XLogP8.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate (CID 174197691) is [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate is N#CSc1c(F)cc(C#CC2CCC(C3CCC(CC4CCCC4)CC3)CC2)cc1F.
What is the InChIKey of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is KNGPEYUZHYHKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NS/c28-25-16-22(17-26(29)27(25)31-18-30)6-5-19-7-11-23(12-8-19)24-13-9-21(10-14-24)15-20-3-1-2-4-20/h16-17,19-21,23-24H,1-4,7-15H2.
What are the key properties of [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate?
[4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 441.63 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 174197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).