6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid

C12H18O3S — CID 81157398

IUPAC6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid
SMILESCc1cc(C)c(C(O)CCCCC(=O)O)s1
InChIInChI=1S/C12H18O3S/c1-8-7-9(2)16-12(8)10(13)5-3-4-6-11(14)15/h7,10,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyYPFDXNOUWUZKND-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.04
Rot. Bonds6

About 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid

6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid (PubChem CID 81157398) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid
PubChem CID81157398
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid
SMILESCc1cc(C)c(C(O)CCCCC(=O)O)s1
InChIInChI=1S/C12H18O3S/c1-8-7-9(2)16-12(8)10(13)5-3-4-6-11(14)15/h7,10,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyYPFDXNOUWUZKND-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.04
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

4-(3,5-dimethylthiophen-2-yl)butanoic acid
CID 81157302
6-(5-bromothiophen-2-yl)-6-hydroxyhexanoic acid
CID 61101885
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
CID 103244595
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
19-methylheptatriacontanedioic acid
CID 141009772
5-hydroxytridecanedioic acid
CID 139805426
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
ethane-1,1-diol;hexanedioic acid
CID 160553867
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
2-(3,5-dimethylthiophen-2-yl)acetic acid
CID 21260742
7,8-dihydroxyhexadecanedioic acid
CID 14556981

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid?
The IUPAC name of 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid (CID 81157398) is 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid.
What is the SMILES notation for 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid?
The canonical SMILES for 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid is Cc1cc(C)c(C(O)CCCCC(=O)O)s1.
What is the InChIKey of 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid?
The InChIKey is YPFDXNOUWUZKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8-7-9(2)16-12(8)10(13)5-3-4-6-11(14)15/h7,10,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid?
6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid has a molecular weight of 242.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylthiophen-2-yl)-6-hydroxyhexanoic acid is sourced from PubChem (CID 81157398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).