1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol

C10H9F5O2S — CID 171874607

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H9F5O2S/c11-5-4(10(17)3(16)1-2-18)6(12)8(14)9(15)7(5)13/h3,10,16-18H,1-2H2
InChIKeyZHSQINAYYHEBLU-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.10
Rot. Bonds4

About 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol

1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874607) has the molecular formula C10H9F5O2S and a molecular weight of 288.24 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874607
Molecular FormulaC10H9F5O2S
Molecular Weight288.24 g/mol
Exact Mass288.02
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H9F5O2S/c11-5-4(10(17)3(16)1-2-18)6(12)8(14)9(15)7(5)13/h3,10,16-18H,1-2H2
InChIKeyZHSQINAYYHEBLU-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874173
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
CID 171862548
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982
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-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol
CID 107894708
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
1,4-bis(sulfanyl)butane-1,2-diol
CID 22316279

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol (CID 171874607) is 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is ZHSQINAYYHEBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O2S/c11-5-4(10(17)3(16)1-2-18)6(12)8(14)9(15)7(5)13/h3,10,16-18H,1-2H2.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol?
1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 288.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).