6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid

C15H20FNO3S — CID 43238435

IUPAC6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c16-12-5-7-13(8-6-12)21-11-9-14(18)17-10-3-1-2-4-15(19)20/h5-8H,1-4,9-11H2,(H,17,18)(H,19,20)
InChIKeyYKTNCBIQQKQGEJ-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.07
Rot. Bonds10

About 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid

6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid (PubChem CID 43238435) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
PubChem CID43238435
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c16-12-5-7-13(8-6-12)21-11-9-14(18)17-10-3-1-2-4-15(19)20/h5-8H,1-4,9-11H2,(H,17,18)(H,19,20)
InChIKeyYKTNCBIQQKQGEJ-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-((S)-(E)-Dec-3-enoylamino)-4-phenylsulfanyl-butyric acid
CID 10361372
3-(3,4-Difluorophenyl)sulfanylazepan-2-one
CID 24657875
3-(2,4-Difluorophenyl)sulfanylazepan-2-one
CID 24671068
3-(2-Fluorophenyl)sulfanylazepan-2-one
CID 45868778
N-[2-[p-Fluorophenylthio]ethyl]-4-hydroxybutyramide
CID 593020
6-(2-(4-Fluorophenylthio)acetamido)hexanoic acid
CID 43237977
Methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate
CID 43404506
(4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
CID 54019615
4-[[(E)-dec-3-enoyl]amino]-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
CID 88493206
(4S)-4-[[(E)-dec-3-enoyl]amino]-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoic acid
CID 88493208
5-(4-Fluorophenyl)sulfanyl-6-hydroxypiperidin-2-one
CID 155261465
3-(4-Fluorophenyl)sulfanyl-6-hydroxypiperidin-2-one
CID 170053253

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid (CID 43238435) is 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
The InChIKey is YKTNCBIQQKQGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-12-5-7-13(8-6-12)21-11-9-14(18)17-10-3-1-2-4-15(19)20/h5-8H,1-4,9-11H2,(H,17,18)(H,19,20).
What are the key properties of 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid is sourced from PubChem (CID 43238435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).