4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid

C18H27ClO4S — CID 139629569

IUPAC4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
SMILESCCCc1c(SCCCCl)ccc(C(C)O)c1OCCCC(=O)O
InChIInChI=1S/C18H27ClO4S/c1-3-6-15-16(24-12-5-10-19)9-8-14(13(2)20)18(15)23-11-4-7-17(21)22/h8-9,13,20H,3-7,10-12H2,1-2H3,(H,21,22)
InChIKeyOQCXZLWLLPFHCH-UHFFFAOYSA-N
MW374.93 g/mol
LogP4.66
Rot. Bonds12

About 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid

4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid (PubChem CID 139629569) has the molecular formula C18H27ClO4S and a molecular weight of 374.93 g/mol. Its IUPAC name is 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
PubChem CID139629569
Molecular FormulaC18H27ClO4S
Molecular Weight374.93 g/mol
Exact Mass374.13
IUPAC Name4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
SMILESCCCc1c(SCCCCl)ccc(C(C)O)c1OCCCC(=O)O
InChIInChI=1S/C18H27ClO4S/c1-3-6-15-16(24-12-5-10-19)9-8-14(13(2)20)18(15)23-11-4-7-17(21)22/h8-9,13,20H,3-7,10-12H2,1-2H3,(H,21,22)
InChIKeyOQCXZLWLLPFHCH-UHFFFAOYSA-N
XLogP4.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
CID 126669637
4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
CID 118501484
4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid
CID 67807804
1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
CID 59434159
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
CID 15712393
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
CID 82264644
(1S)-1-(1-hexoxynaphthalen-2-yl)ethanol
CID 78944606

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
The IUPAC name of 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid (CID 139629569) is 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid.
What is the SMILES notation for 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
The canonical SMILES for 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid is CCCc1c(SCCCCl)ccc(C(C)O)c1OCCCC(=O)O.
What is the InChIKey of 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
The InChIKey is OQCXZLWLLPFHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO4S/c1-3-6-15-16(24-12-5-10-19)9-8-14(13(2)20)18(15)23-11-4-7-17(21)22/h8-9,13,20H,3-7,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid has a molecular weight of 374.93 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid is sourced from PubChem (CID 139629569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).