4-(sulfanylmethyl)decanedioic acid

C11H20O4S — CID 10682026

IUPAC4-(sulfanylmethyl)decanedioic acid
SMILESO=C(O)CCCCCC(CS)CCC(=O)O
InChIInChI=1S/C11H20O4S/c12-10(13)5-3-1-2-4-9(8-16)6-7-11(14)15/h9,16H,1-8H2,(H,12,13)(H,14,15)
InChIKeyVRYUCKSBSFNFDN-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.43
Rot. Bonds10

About 4-(sulfanylmethyl)decanedioic acid

4-(sulfanylmethyl)decanedioic acid (PubChem CID 10682026) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-(sulfanylmethyl)decanedioic acid.

Molecular Properties

Compound Name4-(sulfanylmethyl)decanedioic acid
PubChem CID10682026
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name4-(sulfanylmethyl)decanedioic acid
SMILESO=C(O)CCCCCC(CS)CCC(=O)O
InChIInChI=1S/C11H20O4S/c12-10(13)5-3-1-2-4-9(8-16)6-7-11(14)15/h9,16H,1-8H2,(H,12,13)(H,14,15)
InChIKeyVRYUCKSBSFNFDN-UHFFFAOYSA-N
XLogP2.43
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
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 4-(sulfanylmethyl)decanedioic acid?
The IUPAC name of 4-(sulfanylmethyl)decanedioic acid (CID 10682026) is 4-(sulfanylmethyl)decanedioic acid.
What is the SMILES notation for 4-(sulfanylmethyl)decanedioic acid?
The canonical SMILES for 4-(sulfanylmethyl)decanedioic acid is O=C(O)CCCCCC(CS)CCC(=O)O.
What is the InChIKey of 4-(sulfanylmethyl)decanedioic acid?
The InChIKey is VRYUCKSBSFNFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c12-10(13)5-3-1-2-4-9(8-16)6-7-11(14)15/h9,16H,1-8H2,(H,12,13)(H,14,15).
What are the key properties of 4-(sulfanylmethyl)decanedioic acid?
4-(sulfanylmethyl)decanedioic acid has a molecular weight of 248.34 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)decanedioic acid is sourced from PubChem (CID 10682026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).