1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene

C22H37FOS — CID 162744349

IUPAC1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene
SMILESCOCCCSCCCCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H37FOS/c1-24-18-12-20-25-19-11-9-7-5-3-2-4-6-8-10-13-21-14-16-22(23)17-15-21/h14-17H,2-13,18-20H2,1H3
InChIKeyJVWNRBJMMQUXNO-UHFFFAOYSA-N
MW368.60 g/mol
LogP7.04
Rot. Bonds17

About 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene

1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene (PubChem CID 162744349) has the molecular formula C22H37FOS and a molecular weight of 368.60 g/mol. Its IUPAC name is 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene
PubChem CID162744349
Molecular FormulaC22H37FOS
Molecular Weight368.60 g/mol
Exact Mass368.25
IUPAC Name1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene
SMILESCOCCCSCCCCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C22H37FOS/c1-24-18-12-20-25-19-11-9-7-5-3-2-4-6-8-10-13-21-14-16-22(23)17-15-21/h14-17H,2-13,18-20H2,1H3
InChIKeyJVWNRBJMMQUXNO-UHFFFAOYSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-n-Butyl-S-benzyl-xanthate
CID 22192
3-[(4-Dodecylphenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76316562
[2-(Dodecylsulfanyl)ethyl]benzene
CID 232051
t-Butyl(3-fluorobenzyl)sulfide
CID 12779314
Ethyl 2-fluorobenzyl sulfide
CID 56628452
Ethoxy-phenethylsulfanyl-methanethione
CID 234034
2-[(4-Fluorobenzyl)thio]ethanol
CID 335545
2-[(3-Fluorobenzyl)thio]ethanol
CID 12779321
S-[(4-fluorophenyl)methyl] ethanethioate
CID 21082818
1-Fluoro-4-(3-methylsulfanylbutyl)benzene
CID 162353136
[(Z)-5,5,5-trifluoro-4-hexylsulfanylpent-3-enyl]benzene
CID 15259644
Methyl 3-[bis(4-fluorophenyl)methylsulfanyl]propanoate
CID 132492147

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene?
The IUPAC name of 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene (CID 162744349) is 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene.
What is the SMILES notation for 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene?
The canonical SMILES for 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene is COCCCSCCCCCCCCCCCCc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene?
The InChIKey is JVWNRBJMMQUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FOS/c1-24-18-12-20-25-19-11-9-7-5-3-2-4-6-8-10-13-21-14-16-22(23)17-15-21/h14-17H,2-13,18-20H2,1H3.
What are the key properties of 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene?
1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene has a molecular weight of 368.60 g/mol, XLogP of 7.04, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene is sourced from PubChem (CID 162744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).