7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid

C13H24O3S — CID 70486153

IUPAC7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid
SMILESCC(O)C1CSCC1CCCCCCC(=O)O
InChIInChI=1S/C13H24O3S/c1-10(14)12-9-17-8-11(12)6-4-2-3-5-7-13(15)16/h10-12,14H,2-9H2,1H3,(H,15,16)
InChIKeyUQSYERTZCCCHQE-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.77
Rot. Bonds8

About 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid

7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid (PubChem CID 70486153) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid
PubChem CID70486153
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid
SMILESCC(O)C1CSCC1CCCCCCC(=O)O
InChIInChI=1S/C13H24O3S/c1-10(14)12-9-17-8-11(12)6-4-2-3-5-7-13(15)16/h10-12,14H,2-9H2,1H3,(H,15,16)
InChIKeyUQSYERTZCCCHQE-UHFFFAOYSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.77
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

2-[2-(Thiolan-2-yl)ethyl]decanoic acid
CID 156022052
10-Thiaprostanoic acid
CID 3082944
ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 13461155
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
2-[2-(6-Hydroxyheptyl)-1,3-dithiolan-2-yl]acetic acid
CID 85917658
4-Ethyl-3-(3-methylsulfanylpropyl)octanoic acid
CID 91210950
ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
CID 138976193
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
Thioacetic acid S-((2R,4R)-4-heptyl-5-oxo-tetrahydrofuran-2-ylmethyl)ester
CID 11254299
5-Acetylsulfanyl-2-ethyloctanoic acid
CID 17774864

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid?
The IUPAC name of 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid (CID 70486153) is 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid is CC(O)C1CSCC1CCCCCCC(=O)O.
What is the InChIKey of 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid?
The InChIKey is UQSYERTZCCCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-10(14)12-9-17-8-11(12)6-4-2-3-5-7-13(15)16/h10-12,14H,2-9H2,1H3,(H,15,16).
What are the key properties of 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid?
7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid has a molecular weight of 260.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-hydroxyethyl)thiolan-3-yl]heptanoic acid is sourced from PubChem (CID 70486153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).