2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile

C11H12FNO2S — CID 170820289

IUPAC2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C(O)C(O)CS)c(F)c1
InChIInChI=1S/C11H12FNO2S/c12-9-5-7(3-4-13)1-2-8(9)11(15)10(14)6-16/h1-2,5,10-11,14-16H,3,6H2
InChIKeyFHOZHOCYBOOURK-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.22
Rot. Bonds4

About 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile

2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile (PubChem CID 170820289) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
PubChem CID170820289
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C(O)C(O)CS)c(F)c1
InChIInChI=1S/C11H12FNO2S/c12-9-5-7(3-4-13)1-2-8(9)11(15)10(14)6-16/h1-2,5,10-11,14-16H,3,6H2
InChIKeyFHOZHOCYBOOURK-UHFFFAOYSA-N
XLogP1.22
TPSA64.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822347
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
CID 171899586
3-amino-1-[2-fluoro-4-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170827950
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901845
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile?
The IUPAC name of 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile (CID 170820289) is 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile is N#CCc1ccc(C(O)C(O)CS)c(F)c1.
What is the InChIKey of 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile?
The InChIKey is FHOZHOCYBOOURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c12-9-5-7(3-4-13)1-2-8(9)11(15)10(14)6-16/h1-2,5,10-11,14-16H,3,6H2.
What are the key properties of 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile?
2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile has a molecular weight of 241.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile is sourced from PubChem (CID 170820289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).