2-(6-sulfanylhexyl)propanedioic acid

C9H16O4S — CID 87624256

IUPAC2-(6-sulfanylhexyl)propanedioic acid
SMILESO=C(O)C(CCCCCCS)C(=O)O
InChIInChI=1S/C9H16O4S/c10-8(11)7(9(12)13)5-3-1-2-4-6-14/h7,14H,1-6H2,(H,10,11)(H,12,13)
InChIKeyTWQZUCMXYSTNQT-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.65
Rot. Bonds8

About 2-(6-sulfanylhexyl)propanedioic acid

2-(6-sulfanylhexyl)propanedioic acid (PubChem CID 87624256) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(6-sulfanylhexyl)propanedioic acid.

Molecular Properties

Compound Name2-(6-sulfanylhexyl)propanedioic acid
PubChem CID87624256
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(6-sulfanylhexyl)propanedioic acid
SMILESO=C(O)C(CCCCCCS)C(=O)O
InChIInChI=1S/C9H16O4S/c10-8(11)7(9(12)13)5-3-1-2-4-6-14/h7,14H,1-6H2,(H,10,11)(H,12,13)
InChIKeyTWQZUCMXYSTNQT-UHFFFAOYSA-N
XLogP1.65
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-sulfanylheptanoic acid
CID 56957911
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-hexyl-8-sulfanyloctanoic acid
CID 20559914
5,10-bis(sulfanyl)decanoic acid
CID 87537400
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459

Frequently Asked Questions

What is the IUPAC name of 2-(6-sulfanylhexyl)propanedioic acid?
The IUPAC name of 2-(6-sulfanylhexyl)propanedioic acid (CID 87624256) is 2-(6-sulfanylhexyl)propanedioic acid.
What is the SMILES notation for 2-(6-sulfanylhexyl)propanedioic acid?
The canonical SMILES for 2-(6-sulfanylhexyl)propanedioic acid is O=C(O)C(CCCCCCS)C(=O)O.
What is the InChIKey of 2-(6-sulfanylhexyl)propanedioic acid?
The InChIKey is TWQZUCMXYSTNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c10-8(11)7(9(12)13)5-3-1-2-4-6-14/h7,14H,1-6H2,(H,10,11)(H,12,13).
What are the key properties of 2-(6-sulfanylhexyl)propanedioic acid?
2-(6-sulfanylhexyl)propanedioic acid has a molecular weight of 220.29 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanylhexyl)propanedioic acid is sourced from PubChem (CID 87624256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).