4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid

C89H122O21S7 — CID 159319710

IUPAC4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SCCC(=O)O)cc1.COc1ccc(SCCCC(=O)O)cc1.COc1ccc(SCCCCC(=O)O)cc1.COc1ccc(SCCCCCC(=O)O)cc1.COc1cccc(SCCCCCCCCCC(=O)O)c1.COc1ccccc1SCCCCC(=O)O.COc1ccccc1SCCCCCCC(=O)O
InChIInChI=1S/C17H26O3S.C14H20O3S.C13H18O3S.2C12H16O3S.C11H14O3S.C10H12O3S/c1-20-15-10-9-11-16(14-15)21-13-8-6-4-2-3-5-7-12-17(18)19;1-17-12-8-5-6-9-13(12)18-11-7-3-2-4-10-14(15)16;1-16-11-6-8-12(9-7-11)17-10-4-2-3-5-13(14)15;1-15-10-6-2-3-7-11(10)16-9-5-4-8-12(13)14;1-15-10-5-7-11(8-6-10)16-9-3-2-4-12(13)14;1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13;1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h9-11,14H,2-8,12-13H2,1H3,(H,18,19);5-6,8-9H,2-4,7,10-11H2,1H3,(H,15,16);6-9H,2-5,10H2,1H3,(H,14,15);2-3,6-7H,4-5,8-9H2,1H3,(H,13,14);5-8H,2-4,9H2,1H3,(H,13,14);4-7H,2-3,8H2,1H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12)
InChIKeyLDPHGIXNDOSLJV-UHFFFAOYSA-N
MW1752.40 g/mol
LogP23.25
Rot. Bonds54

About 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid

4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid (PubChem CID 159319710) has the molecular formula C89H122O21S7 and a molecular weight of 1752.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
PubChem CID159319710
Molecular FormulaC89H122O21S7
Molecular Weight1752.40 g/mol
Exact Mass1750.65
IUPAC Name4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SCCC(=O)O)cc1.COc1ccc(SCCCC(=O)O)cc1.COc1ccc(SCCCCC(=O)O)cc1.COc1ccc(SCCCCCC(=O)O)cc1.COc1cccc(SCCCCCCCCCC(=O)O)c1.COc1ccccc1SCCCCC(=O)O.COc1ccccc1SCCCCCCC(=O)O
InChIInChI=1S/C17H26O3S.C14H20O3S.C13H18O3S.2C12H16O3S.C11H14O3S.C10H12O3S/c1-20-15-10-9-11-16(14-15)21-13-8-6-4-2-3-5-7-12-17(18)19;1-17-12-8-5-6-9-13(12)18-11-7-3-2-4-10-14(15)16;1-16-11-6-8-12(9-7-11)17-10-4-2-3-5-13(14)15;1-15-10-6-2-3-7-11(10)16-9-5-4-8-12(13)14;1-15-10-5-7-11(8-6-10)16-9-3-2-4-12(13)14;1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13;1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h9-11,14H,2-8,12-13H2,1H3,(H,18,19);5-6,8-9H,2-4,7,10-11H2,1H3,(H,15,16);6-9H,2-5,10H2,1H3,(H,14,15);2-3,6-7H,4-5,8-9H2,1H3,(H,13,14);5-8H,2-4,9H2,1H3,(H,13,14);4-7H,2-3,8H2,1H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12)
InChIKeyLDPHGIXNDOSLJV-UHFFFAOYSA-N
XLogP23.25
TPSA325.71 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds54
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001752.40
LogP ≤ 523.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid with MolForge

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Related Compounds

6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778
11-phenylsulfanylundecanoic acid
CID 4109674
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
CID 158882439
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 16854243

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid (CID 159319710) is 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid is COc1ccc(SCCC(=O)O)cc1.COc1ccc(SCCCC(=O)O)cc1.COc1ccc(SCCCCC(=O)O)cc1.COc1ccc(SCCCCCC(=O)O)cc1.COc1cccc(SCCCCCCCCCC(=O)O)c1.COc1ccccc1SCCCCC(=O)O.COc1ccccc1SCCCCCCC(=O)O.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid?
The InChIKey is LDPHGIXNDOSLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S.C14H20O3S.C13H18O3S.2C12H16O3S.C11H14O3S.C10H12O3S/c1-20-15-10-9-11-16(14-15)21-13-8-6-4-2-3-5-7-12-17(18)19;1-17-12-8-5-6-9-13(12)18-11-7-3-2-4-10-14(15)16;1-16-11-6-8-12(9-7-11)17-10-4-2-3-5-13(14)15;1-15-10-6-2-3-7-11(10)16-9-5-4-8-12(13)14;1-15-10-5-7-11(8-6-10)16-9-3-2-4-12(13)14;1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13;1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h9-11,14H,2-8,12-13H2,1H3,(H,18,19);5-6,8-9H,2-4,7,10-11H2,1H3,(H,15,16);6-9H,2-5,10H2,1H3,(H,14,15);2-3,6-7H,4-5,8-9H2,1H3,(H,13,14);5-8H,2-4,9H2,1H3,(H,13,14);4-7H,2-3,8H2,1H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid?
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid has a molecular weight of 1752.40 g/mol, XLogP of 23.25, 54 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 159319710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).