5,7-dioxo-7-sulfanylheptanoic acid

C7H10O4S — CID 88891580

IUPAC5,7-dioxo-7-sulfanylheptanoic acid
SMILESO=C(O)CCCC(=O)CC(=O)S
InChIInChI=1S/C7H10O4S/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)
InChIKeyKTQNMMHJNNKYDE-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.66
Rot. Bonds6

About 5,7-dioxo-7-sulfanylheptanoic acid

5,7-dioxo-7-sulfanylheptanoic acid (PubChem CID 88891580) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 5,7-dioxo-7-sulfanylheptanoic acid.

Molecular Properties

Compound Name5,7-dioxo-7-sulfanylheptanoic acid
PubChem CID88891580
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name5,7-dioxo-7-sulfanylheptanoic acid
SMILESO=C(O)CCCC(=O)CC(=O)S
InChIInChI=1S/C7H10O4S/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)
InChIKeyKTQNMMHJNNKYDE-UHFFFAOYSA-N
XLogP0.66
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6,8-dioxotridecanedioic acid
CID 59648927
CID 87067075
CID 87067075
5,8,11,14-tetraoxooctadecanedioic acid
CID 57306200
azane;bis(pentanedioic acid)
CID 138524332
pentanedioic acid;stibane
CID 173344083
erbium;pentanedioic acid
CID 87931794
3-oxoicosanethioic S-acid
CID 57319245
6,8-dioxododecanoic acid
CID 88561776
3,16-dioxooctadecanedioic acid
CID 22644280
16,18-dioxoheptacosanoic acid
CID 101056958
hydrazine;pentanedioic acid;dihydrate
CID 172730564
chloromethane;pentanedioic acid
CID 159659659

Frequently Asked Questions

What is the IUPAC name of 5,7-dioxo-7-sulfanylheptanoic acid?
The IUPAC name of 5,7-dioxo-7-sulfanylheptanoic acid (CID 88891580) is 5,7-dioxo-7-sulfanylheptanoic acid.
What is the SMILES notation for 5,7-dioxo-7-sulfanylheptanoic acid?
The canonical SMILES for 5,7-dioxo-7-sulfanylheptanoic acid is O=C(O)CCCC(=O)CC(=O)S.
What is the InChIKey of 5,7-dioxo-7-sulfanylheptanoic acid?
The InChIKey is KTQNMMHJNNKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12).
What are the key properties of 5,7-dioxo-7-sulfanylheptanoic acid?
5,7-dioxo-7-sulfanylheptanoic acid has a molecular weight of 190.22 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxo-7-sulfanylheptanoic acid is sourced from PubChem (CID 88891580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).