3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol

C12H18FNO3S — CID 79682694

IUPAC3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol
SMILESCCCOc1cc(SCC(O)CO)c(N)cc1F
InChIInChI=1S/C12H18FNO3S/c1-2-3-17-11-5-12(10(14)4-9(11)13)18-7-8(16)6-15/h4-5,8,15-16H,2-3,6-7,14H2,1H3
InChIKeyCQOGGZRNQZBZCA-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.64
Rot. Bonds7

About 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol

3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol (PubChem CID 79682694) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol
PubChem CID79682694
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol
SMILESCCCOc1cc(SCC(O)CO)c(N)cc1F
InChIInChI=1S/C12H18FNO3S/c1-2-3-17-11-5-12(10(14)4-9(11)13)18-7-8(16)6-15/h4-5,8,15-16H,2-3,6-7,14H2,1H3
InChIKeyCQOGGZRNQZBZCA-UHFFFAOYSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-ethylsulfanyl-5-fluoroaniline
CID 63592722
2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63592470
2-(2,5-dichlorophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63594245
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
5-fluoro-2-(2-methylpropoxy)-4-propoxyaniline
CID 63593547
5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline
CID 63594235
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
2-(2-amino-N-butyl-4-fluoro-5-propoxyanilino)ethanol
CID 63592250
5-fluoro-2-pentan-2-yloxy-4-propoxyaniline
CID 102980387
(2,5-difluoro-4-propoxyphenyl)methanol
CID 164890870

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol (CID 79682694) is 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol is CCCOc1cc(SCC(O)CO)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol?
The InChIKey is CQOGGZRNQZBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-2-3-17-11-5-12(10(14)4-9(11)13)18-7-8(16)6-15/h4-5,8,15-16H,2-3,6-7,14H2,1H3.
What are the key properties of 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol?
3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol has a molecular weight of 275.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).