O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate

C14H19FOS2 — CID 142173452

IUPACO-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate
SMILESCCCCSC(=S)OC(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FOS2/c1-3-4-9-18-14(17)16-11(2)10-12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyPLFOWLKFABYDSQ-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.59
Rot. Bonds6

About O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate

O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate (PubChem CID 142173452) has the molecular formula C14H19FOS2 and a molecular weight of 286.44 g/mol. Its IUPAC name is O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate
PubChem CID142173452
Molecular FormulaC14H19FOS2
Molecular Weight286.44 g/mol
Exact Mass286.09
IUPAC NameO-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate
SMILESCCCCSC(=S)OC(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FOS2/c1-3-4-9-18-14(17)16-11(2)10-12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyPLFOWLKFABYDSQ-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-n-Butyl-S-benzyl-xanthate
CID 22192
O-(2-Phenylethyl) S-(trifluoromethyl) carbonodithioate
CID 11459805
2-Methoxy-1-phenylethane-1-thiol
CID 23380571
1-Fluoro-2-(2-methoxypropyl)benzene
CID 57099753
m-Fluorobenzyl n-butylxanthate
CID 129829372
m-Fluorobenzyl isobutylxanthate
CID 129829373
Ethoxy-phenethylsulfanyl-methanethione
CID 234034
O-(3-phenylpropyl) methylsulfanylmethanethioate
CID 15507760
5-Benzyl-1,3-oxathiolane-2-thione
CID 23568274
4-Fluorophenethyl alcohol, isopropyl ether
CID 90759857
4-Fluorophenethyl alcohol, 1-methylpropyl ether
CID 91693482
3-(4-Fluorophenyl)-2-methoxypropane-1-sulfonyl chloride
CID 131449573

Frequently Asked Questions

What is the IUPAC name of O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate?
The IUPAC name of O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate (CID 142173452) is O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate.
What is the SMILES notation for O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate?
The canonical SMILES for O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate is CCCCSC(=S)OC(C)Cc1ccc(F)cc1.
What is the InChIKey of O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate?
The InChIKey is PLFOWLKFABYDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS2/c1-3-4-9-18-14(17)16-11(2)10-12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate?
O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate has a molecular weight of 286.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(4-fluorophenyl)propan-2-yl] butylsulfanylmethanethioate is sourced from PubChem (CID 142173452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).