1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene

C17H22FNS — CID 21304341

IUPAC1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene
SMILESCc1cc(CCC2CCC(C)CC2)cc(F)c1N=C=S
InChIInChI=1S/C17H22FNS/c1-12-3-5-14(6-4-12)7-8-15-9-13(2)17(19-11-20)16(18)10-15/h9-10,12,14H,3-8H2,1-2H3
InChIKeyDGADBNQOSRSFIR-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.63
Rot. Bonds4

About 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene

1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene (PubChem CID 21304341) has the molecular formula C17H22FNS and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene
PubChem CID21304341
Molecular FormulaC17H22FNS
Molecular Weight291.44 g/mol
Exact Mass291.15
IUPAC Name1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene
SMILESCc1cc(CCC2CCC(C)CC2)cc(F)c1N=C=S
InChIInChI=1S/C17H22FNS/c1-12-3-5-14(6-4-12)7-8-15-9-13(2)17(19-11-20)16(18)10-15/h9-10,12,14H,3-8H2,1-2H3
InChIKeyDGADBNQOSRSFIR-UHFFFAOYSA-N
XLogP5.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene (CID 21304341) is 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene is Cc1cc(CCC2CCC(C)CC2)cc(F)c1N=C=S.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene?
The InChIKey is DGADBNQOSRSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNS/c1-12-3-5-14(6-4-12)7-8-15-9-13(2)17(19-11-20)16(18)10-15/h9-10,12,14H,3-8H2,1-2H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene?
1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene has a molecular weight of 291.44 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-(4-methylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 21304341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).