3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol

C14H21FO2S — CID 83923057

IUPAC3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
SMILESCCOc1cc(F)c(C(C)CCS)cc1OCC
InChIInChI=1S/C14H21FO2S/c1-4-16-13-8-11(10(3)6-7-18)12(15)9-14(13)17-5-2/h8-10,18H,4-7H2,1-3H3
InChIKeyIOTJVZLHXRSCFT-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.05
Rot. Bonds7

About 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol

3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol (PubChem CID 83923057) has the molecular formula C14H21FO2S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
PubChem CID83923057
Molecular FormulaC14H21FO2S
Molecular Weight272.38 g/mol
Exact Mass272.12
IUPAC Name3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
SMILESCCOc1cc(F)c(C(C)CCS)cc1OCC
InChIInChI=1S/C14H21FO2S/c1-4-16-13-8-11(10(3)6-7-18)12(15)9-14(13)17-5-2/h8-10,18H,4-7H2,1-3H3
InChIKeyIOTJVZLHXRSCFT-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
CID 83923104
3-(2,5-diethoxyphenyl)butane-1-thiol
CID 83942774
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
CID 83923165
1-ethoxy-2,4-difluoro-5-propan-2-ylbenzene
CID 71055564
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
3-(5-bromo-2-fluorophenyl)butane-1-thiol
CID 83933838
4-(4,5-diethoxy-2-fluorophenyl)hexan-1-amine
CID 83923062
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116831045
1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
CID 83923128

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol?
The IUPAC name of 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol (CID 83923057) is 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol.
What is the SMILES notation for 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol?
The canonical SMILES for 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol is CCOc1cc(F)c(C(C)CCS)cc1OCC.
What is the InChIKey of 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol?
The InChIKey is IOTJVZLHXRSCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2S/c1-4-16-13-8-11(10(3)6-7-18)12(15)9-14(13)17-5-2/h8-10,18H,4-7H2,1-3H3.
What are the key properties of 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol?
3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol has a molecular weight of 272.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol is sourced from PubChem (CID 83923057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).