1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol

C10H12ClFO3S — CID 171874048

IUPAC1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESOc1c(F)cc(Cl)cc1C(O)C(O)CCS
InChIInChI=1S/C10H12ClFO3S/c11-5-3-6(9(14)7(12)4-5)10(15)8(13)1-2-16/h3-4,8,10,13-16H,1-2H2
InChIKeyGKLSRLINMLKBRV-UHFFFAOYSA-N
MW266.72 g/mol
LogP1.90
Rot. Bonds4

About 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol

1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874048) has the molecular formula C10H12ClFO3S and a molecular weight of 266.72 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874048
Molecular FormulaC10H12ClFO3S
Molecular Weight266.72 g/mol
Exact Mass266.02
IUPAC Name1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESOc1c(F)cc(Cl)cc1C(O)C(O)CCS
InChIInChI=1S/C10H12ClFO3S/c11-5-3-6(9(14)7(12)4-5)10(15)8(13)1-2-16/h3-4,8,10,13-16H,1-2H2
InChIKeyGKLSRLINMLKBRV-UHFFFAOYSA-N
XLogP1.90
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 51.90
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

1-(5-chloro-3-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817814
4-(5-chloro-3-fluoro-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877631
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830014
1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819947
1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874050
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171874048) is 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is Oc1c(F)cc(Cl)cc1C(O)C(O)CCS.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is GKLSRLINMLKBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO3S/c11-5-3-6(9(14)7(12)4-5)10(15)8(13)1-2-16/h3-4,8,10,13-16H,1-2H2.
What are the key properties of 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 266.72 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).