1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol

C10H14FNO2S — CID 171873797

IUPAC1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(F)ccc1C(O)C(O)CCS
InChIInChI=1S/C10H14FNO2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4,12H2
InChIKeyQSADABCLJZSZSS-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.12
Rot. Bonds4

About 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol

1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873797) has the molecular formula C10H14FNO2S and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873797
Molecular FormulaC10H14FNO2S
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(F)ccc1C(O)C(O)CCS
InChIInChI=1S/C10H14FNO2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4,12H2
InChIKeyQSADABCLJZSZSS-UHFFFAOYSA-N
XLogP1.12
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
CID 171874421
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
1-(3-amino-4-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873543
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
1-(2,4-difluorophenyl)-3-sulfanylpropan-1-ol
CID 116830989
1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874173
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol (CID 171873797) is 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol is Nc1cc(F)ccc1C(O)C(O)CCS.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is QSADABCLJZSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4,12H2.
What are the key properties of 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol?
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 231.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).