3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde

C11H13FO3S — CID 171874000

IUPAC3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(C(O)C(O)CCS)c1
InChIInChI=1S/C11H13FO3S/c12-9-2-1-7(6-13)5-8(9)11(15)10(14)3-4-16/h1-2,5-6,10-11,14-16H,3-4H2
InChIKeyNXIMUKAFOWRRBL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.35
Rot. Bonds5

About 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde

3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde (PubChem CID 171874000) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
PubChem CID171874000
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(C(O)C(O)CCS)c1
InChIInChI=1S/C11H13FO3S/c12-9-2-1-7(6-13)5-8(9)11(15)10(14)3-4-16/h1-2,5-6,10-11,14-16H,3-4H2
InChIKeyNXIMUKAFOWRRBL-UHFFFAOYSA-N
XLogP1.35
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
3-(2-fluoro-5-formylphenyl)-2,3-dihydroxypropanoic acid
CID 170823875
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxybenzaldehyde
CID 170819742
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-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde (CID 171874000) is 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde is O=Cc1ccc(F)c(C(O)C(O)CCS)c1.
What is the InChIKey of 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde?
The InChIKey is NXIMUKAFOWRRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c12-9-2-1-7(6-13)5-8(9)11(15)10(14)3-4-16/h1-2,5-6,10-11,14-16H,3-4H2.
What are the key properties of 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde?
3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde has a molecular weight of 244.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde is sourced from PubChem (CID 171874000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).