1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene

C24H31FS — CID 70536793

IUPAC1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene
SMILESCCCCCC1CCC(c2ccc(SCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H31FS/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-16-24(17-13-22)26-18-20-8-14-23(25)15-9-20/h8-9,12-17,19,21H,2-7,10-11,18H2,1H3
InChIKeyWCFQDNXOYMUHAH-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.97
Rot. Bonds8

About 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene

1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene (PubChem CID 70536793) has the molecular formula C24H31FS and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene
PubChem CID70536793
Molecular FormulaC24H31FS
Molecular Weight370.58 g/mol
Exact Mass370.21
IUPAC Name1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene
SMILESCCCCCC1CCC(c2ccc(SCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H31FS/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-16-24(17-13-22)26-18-20-8-14-23(25)15-9-20/h8-9,12-17,19,21H,2-7,10-11,18H2,1H3
InChIKeyWCFQDNXOYMUHAH-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.97
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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Related Compounds

1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene
CID 54025761
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(difluoromethylsulfanyl)-4-[2-[4-(4-heptylcyclohexyl)phenyl]ethyl]benzene
CID 18658989
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene
CID 54219103

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene?
The IUPAC name of 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene (CID 70536793) is 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene?
The canonical SMILES for 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene is CCCCCC1CCC(c2ccc(SCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene?
The InChIKey is WCFQDNXOYMUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FS/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-16-24(17-13-22)26-18-20-8-14-23(25)15-9-20/h8-9,12-17,19,21H,2-7,10-11,18H2,1H3.
What are the key properties of 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene?
1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene has a molecular weight of 370.58 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene is sourced from PubChem (CID 70536793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).