7-sulfanylheptanoate

C7H13O2S- — CID 19809280

IUPAC7-sulfanylheptanoate
SMILESO=C([O-])CCCCCCS
InChIInChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1
InChIKeyAZJTUYPIWZAMTM-UHFFFAOYSA-M
MW161.25 g/mol
LogP0.62
Rot. Bonds6

About 7-sulfanylheptanoate

7-sulfanylheptanoate (PubChem CID 19809280) has the molecular formula C7H13O2S- and a molecular weight of 161.25 g/mol. Its IUPAC name is 7-sulfanylheptanoate.

Molecular Properties

Compound Name7-sulfanylheptanoate
PubChem CID19809280
Molecular FormulaC7H13O2S-
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Name7-sulfanylheptanoate
SMILESO=C([O-])CCCCCCS
InChIInChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1
InChIKeyAZJTUYPIWZAMTM-UHFFFAOYSA-M
XLogP0.62
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-sulfanylheptanoate?
The IUPAC name of 7-sulfanylheptanoate (CID 19809280) is 7-sulfanylheptanoate.
What is the SMILES notation for 7-sulfanylheptanoate?
The canonical SMILES for 7-sulfanylheptanoate is O=C([O-])CCCCCCS.
What is the InChIKey of 7-sulfanylheptanoate?
The InChIKey is AZJTUYPIWZAMTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1.
What are the key properties of 7-sulfanylheptanoate?
7-sulfanylheptanoate has a molecular weight of 161.25 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylheptanoate is sourced from PubChem (CID 19809280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).