4-(1,1-difluoroethylsulfanyl)butylbenzene

C12H16F2S — CID 135080275

IUPAC4-(1,1-difluoroethylsulfanyl)butylbenzene
SMILESCC(F)(F)SCCCCc1ccccc1
InChIInChI=1S/C12H16F2S/c1-12(13,14)15-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyWQCYMNZCSDRZDX-UHFFFAOYSA-N
MW230.32 g/mol
LogP4.36
Rot. Bonds6

About 4-(1,1-difluoroethylsulfanyl)butylbenzene

4-(1,1-difluoroethylsulfanyl)butylbenzene (PubChem CID 135080275) has the molecular formula C12H16F2S and a molecular weight of 230.32 g/mol. Its IUPAC name is 4-(1,1-difluoroethylsulfanyl)butylbenzene.

Molecular Properties

Compound Name4-(1,1-difluoroethylsulfanyl)butylbenzene
PubChem CID135080275
Molecular FormulaC12H16F2S
Molecular Weight230.32 g/mol
Exact Mass230.09
IUPAC Name4-(1,1-difluoroethylsulfanyl)butylbenzene
SMILESCC(F)(F)SCCCCc1ccccc1
InChIInChI=1S/C12H16F2S/c1-12(13,14)15-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyWQCYMNZCSDRZDX-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 54.36
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

Dibenzyl sulfide
CID 10867
1-Phenylethanethiol
CID 141850
Benzyl methyl sulfide
CID 13016
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
Allyl(benzyl)sulfide
CID 232030
(2,2-Difluoropropyl)benzene
CID 285390
2-Methyl-2-phenyl-m-dithiane
CID 22788
1,3-Dithiolane, 2-benzyl-2-methyl-
CID 29969
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethylsulfanyl)butylbenzene?
The IUPAC name of 4-(1,1-difluoroethylsulfanyl)butylbenzene (CID 135080275) is 4-(1,1-difluoroethylsulfanyl)butylbenzene.
What is the SMILES notation for 4-(1,1-difluoroethylsulfanyl)butylbenzene?
The canonical SMILES for 4-(1,1-difluoroethylsulfanyl)butylbenzene is CC(F)(F)SCCCCc1ccccc1.
What is the InChIKey of 4-(1,1-difluoroethylsulfanyl)butylbenzene?
The InChIKey is WQCYMNZCSDRZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2S/c1-12(13,14)15-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 4-(1,1-difluoroethylsulfanyl)butylbenzene?
4-(1,1-difluoroethylsulfanyl)butylbenzene has a molecular weight of 230.32 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethylsulfanyl)butylbenzene is sourced from PubChem (CID 135080275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).