2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid

C12H15FO4S — CID 171874634

IUPAC2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCS)cc1F
InChIInChI=1S/C12H15FO4S/c13-9-5-8(12(17)10(14)3-4-18)2-1-7(9)6-11(15)16/h1-2,5,10,12,14,17-18H,3-4,6H2,(H,15,16)
InChIKeyFDJFKZZFQDLTSC-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.17
Rot. Bonds6

About 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid

2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid (PubChem CID 171874634) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
PubChem CID171874634
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCS)cc1F
InChIInChI=1S/C12H15FO4S/c13-9-5-8(12(17)10(14)3-4-18)2-1-7(9)6-11(15)16/h1-2,5,10,12,14,17-18H,3-4,6H2,(H,15,16)
InChIKeyFDJFKZZFQDLTSC-UHFFFAOYSA-N
XLogP1.17
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
4-[4-(aminomethyl)-3-fluorophenyl]-3,4-dihydroxybutanamide
CID 171899204
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]acetic acid
CID 170834715
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
CID 171874310
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid (CID 171874634) is 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(C(O)C(O)CCS)cc1F.
What is the InChIKey of 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid?
The InChIKey is FDJFKZZFQDLTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c13-9-5-8(12(17)10(14)3-4-18)2-1-7(9)6-11(15)16/h1-2,5,10,12,14,17-18H,3-4,6H2,(H,15,16).
What are the key properties of 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid?
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid has a molecular weight of 274.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 171874634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).