2-(2-methylsulfanylacetyl)heptanedioic acid

C10H16O5S — CID 172711505

IUPAC2-(2-methylsulfanylacetyl)heptanedioic acid
SMILESCSCC(=O)C(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O5S/c1-16-6-8(11)7(10(14)15)4-2-3-5-9(12)13/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyFHRSOTCSGBUPTP-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.26
Rot. Bonds9

About 2-(2-methylsulfanylacetyl)heptanedioic acid

2-(2-methylsulfanylacetyl)heptanedioic acid (PubChem CID 172711505) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(2-methylsulfanylacetyl)heptanedioic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylacetyl)heptanedioic acid
PubChem CID172711505
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name2-(2-methylsulfanylacetyl)heptanedioic acid
SMILESCSCC(=O)C(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O5S/c1-16-6-8(11)7(10(14)15)4-2-3-5-9(12)13/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyFHRSOTCSGBUPTP-UHFFFAOYSA-N
XLogP1.26
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Carboxy-9-(methylsulfanyl)-2-oxononanoate
CID 123131572
3-Carboxy-8-(methylsulfanyl)-2-oxooctanoate
CID 123131579
3-Carboxy-10-(methylthio)-2-oxodecanoate
CID 123131585
4-Ethyl-3-(3-methylsulfanylpropyl)octanoic acid
CID 91210950
beta,beta-(3-Keto-pentamethylene)-beta-mercaptopropionic acid
CID 129836029
2-(4-Methylsulfanylbutyl)-3-oxobutanedioic acid
CID 123131519
2-(6-Methylsulfanylhexyl)-3-oxobutanedioic acid
CID 123131573
2-(5-Methylsulfanylpentyl)-3-oxobutanedioic acid
CID 123131580
2-(7-Methylsulfanylheptyl)-3-oxobutanedioic acid
CID 123131586
7-Ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid
CID 10708806
5-Acetylsulfanyl-2-ethyloctanoic acid
CID 17774864
5-Butanoylsulfanyl-2-ethyloctanoic acid
CID 17774872

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylacetyl)heptanedioic acid?
The IUPAC name of 2-(2-methylsulfanylacetyl)heptanedioic acid (CID 172711505) is 2-(2-methylsulfanylacetyl)heptanedioic acid.
What is the SMILES notation for 2-(2-methylsulfanylacetyl)heptanedioic acid?
The canonical SMILES for 2-(2-methylsulfanylacetyl)heptanedioic acid is CSCC(=O)C(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylacetyl)heptanedioic acid?
The InChIKey is FHRSOTCSGBUPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-16-6-8(11)7(10(14)15)4-2-3-5-9(12)13/h7H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-methylsulfanylacetyl)heptanedioic acid?
2-(2-methylsulfanylacetyl)heptanedioic acid has a molecular weight of 248.30 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylacetyl)heptanedioic acid is sourced from PubChem (CID 172711505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).