5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene

C26H29F2NS — CID 170936781

IUPAC5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(C#CC2=CCC(C3CCC(CC4CCC4)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C26H29F2NS/c27-24-15-21(16-25(28)26(24)29-17-30)5-4-18-6-10-22(11-7-18)23-12-8-20(9-13-23)14-19-2-1-3-19/h6,15-16,19-20,22-23H,1-3,7-14H2
InChIKeyBHOQSPHFUTYGGI-UHFFFAOYSA-N
MW425.59 g/mol
LogP7.77
Rot. Bonds4

About 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene

5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene (PubChem CID 170936781) has the molecular formula C26H29F2NS and a molecular weight of 425.59 g/mol. Its IUPAC name is 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
PubChem CID170936781
Molecular FormulaC26H29F2NS
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(C#CC2=CCC(C3CCC(CC4CCC4)CC3)CC2)cc(F)c1N=C=S
InChIInChI=1S/C26H29F2NS/c27-24-15-21(16-25(28)26(24)29-17-30)5-4-18-6-10-22(11-7-18)23-12-8-20(9-13-23)14-19-2-1-3-19/h6,15-16,19-20,22-23H,1-3,7-14H2
InChIKeyBHOQSPHFUTYGGI-UHFFFAOYSA-N
XLogP7.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The IUPAC name of 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene (CID 170936781) is 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The canonical SMILES for 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene is Fc1cc(C#CC2=CCC(C3CCC(CC4CCC4)CC3)CC2)cc(F)c1N=C=S.
What is the InChIKey of 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
The InChIKey is BHOQSPHFUTYGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NS/c27-24-15-21(16-25(28)26(24)29-17-30)5-4-18-6-10-22(11-7-18)23-12-8-20(9-13-23)14-19-2-1-3-19/h6,15-16,19-20,22-23H,1-3,7-14H2.
What are the key properties of 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene?
5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene has a molecular weight of 425.59 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 170936781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).