1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene

C18H26F2S — CID 19436550

IUPAC1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C18H26F2S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)21-18(19)20/h10-15,18H,2-9H2,1H3
InChIKeyIQYADZRIVFLUSM-UHFFFAOYSA-N
MW312.47 g/mol
LogP6.86
Rot. Bonds7

About 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene

1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene (PubChem CID 19436550) has the molecular formula C18H26F2S and a molecular weight of 312.47 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene
PubChem CID19436550
Molecular FormulaC18H26F2S
Molecular Weight312.47 g/mol
Exact Mass312.17
IUPAC Name1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C18H26F2S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)21-18(19)20/h10-15,18H,2-9H2,1H3
InChIKeyIQYADZRIVFLUSM-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.47
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene (CID 19436550) is 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene?
The InChIKey is IQYADZRIVFLUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)21-18(19)20/h10-15,18H,2-9H2,1H3.
What are the key properties of 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene?
1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene has a molecular weight of 312.47 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 19436550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).