1-hydroxyhexan-3-ylsulfanylformic acid

C7H14O3S — CID 89465038

IUPAC1-hydroxyhexan-3-ylsulfanylformic acid
SMILESCCCC(CCO)SC(=O)O
InChIInChI=1S/C7H14O3S/c1-2-3-6(4-5-8)11-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyBRAMNRZORYEYLG-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.95
Rot. Bonds5

About 1-hydroxyhexan-3-ylsulfanylformic acid

1-hydroxyhexan-3-ylsulfanylformic acid (PubChem CID 89465038) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-hydroxyhexan-3-ylsulfanylformic acid.

Molecular Properties

Compound Name1-hydroxyhexan-3-ylsulfanylformic acid
PubChem CID89465038
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name1-hydroxyhexan-3-ylsulfanylformic acid
SMILESCCCC(CCO)SC(=O)O
InChIInChI=1S/C7H14O3S/c1-2-3-6(4-5-8)11-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyBRAMNRZORYEYLG-UHFFFAOYSA-N
XLogP1.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyhexan-3-ylsulfanylformic acid?
The IUPAC name of 1-hydroxyhexan-3-ylsulfanylformic acid (CID 89465038) is 1-hydroxyhexan-3-ylsulfanylformic acid.
What is the SMILES notation for 1-hydroxyhexan-3-ylsulfanylformic acid?
The canonical SMILES for 1-hydroxyhexan-3-ylsulfanylformic acid is CCCC(CCO)SC(=O)O.
What is the InChIKey of 1-hydroxyhexan-3-ylsulfanylformic acid?
The InChIKey is BRAMNRZORYEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-6(4-5-8)11-7(9)10/h6,8H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-hydroxyhexan-3-ylsulfanylformic acid?
1-hydroxyhexan-3-ylsulfanylformic acid has a molecular weight of 178.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyhexan-3-ylsulfanylformic acid is sourced from PubChem (CID 89465038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).