7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid

C12H22O3S — CID 18599377

IUPAC7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1CSC[C@@H]1CO
InChIInChI=1S/C12H22O3S/c13-7-11-9-16-8-10(11)5-3-1-2-4-6-12(14)15/h10-11,13H,1-9H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyFWJIXTUWZCXDGU-MNOVXSKESA-N
MW246.37 g/mol
LogP2.38
Rot. Bonds8

About 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid

7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid (PubChem CID 18599377) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid
PubChem CID18599377
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1CSC[C@@H]1CO
InChIInChI=1S/C12H22O3S/c13-7-11-9-16-8-10(11)5-3-1-2-4-6-12(14)15/h10-11,13H,1-9H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyFWJIXTUWZCXDGU-MNOVXSKESA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid?
The IUPAC name of 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid (CID 18599377) is 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1CSC[C@@H]1CO.
What is the InChIKey of 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid?
The InChIKey is FWJIXTUWZCXDGU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22O3S/c13-7-11-9-16-8-10(11)5-3-1-2-4-6-12(14)15/h10-11,13H,1-9H2,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid?
7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid has a molecular weight of 246.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid is sourced from PubChem (CID 18599377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).