1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene

C17H19FS — CID 139249066

IUPAC1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
SMILESCCCCSc1cc(C)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C17H19FS/c1-3-4-9-19-17-11-13(2)10-15(12-17)14-5-7-16(18)8-6-14/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyMNRVAPAHBUELBV-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.69
Rot. Bonds5

About 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene

1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene (PubChem CID 139249066) has the molecular formula C17H19FS and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene.

Molecular Properties

Compound Name1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
PubChem CID139249066
Molecular FormulaC17H19FS
Molecular Weight274.40 g/mol
Exact Mass274.12
IUPAC Name1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
SMILESCCCCSc1cc(C)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C17H19FS/c1-3-4-9-19-17-11-13(2)10-15(12-17)14-5-7-16(18)8-6-14/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyMNRVAPAHBUELBV-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.69
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

Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
2-(Biphenyl-3-ylthio)-N,N-dimethylethanamine
CID 46233485
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
4,4'-Bis(ethylthio)biphenyl
CID 4026825
Benzene, 1-methyl-3-(phenylthio)-
CID 139633
4-Fluorobenzyl phenyl sulfide
CID 2737284
9-Fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
CID 69188417
2-(2,6-Dimethylbiphenyl-3-ylthio)-N,N-dimethyl ethanamine
CID 46233507
(4'-Fluorobiphenyl-4-yl)(methyl)sulfane
CID 16086871
(4'-Fluorobiphenyl-3-yl)(methyl)sulfane
CID 44392656
4-Difluoromethylsulfanyl-4'-propyl-biphenyl
CID 19436207

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The IUPAC name of 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene (CID 139249066) is 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene.
What is the SMILES notation for 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The canonical SMILES for 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene is CCCCSc1cc(C)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The InChIKey is MNRVAPAHBUELBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FS/c1-3-4-9-19-17-11-13(2)10-15(12-17)14-5-7-16(18)8-6-14/h5-8,10-12H,3-4,9H2,1-2H3.
What are the key properties of 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene has a molecular weight of 274.40 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene is sourced from PubChem (CID 139249066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).