4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid

C12H22O5S — CID 146658372

IUPAC4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CCCCCCO)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O5S/c13-8-4-2-1-3-5-12(11(14)15)6-9-18(16,17)10-7-12/h13H,1-10H2,(H,14,15)
InChIKeyMEWKCTCFGHMPIP-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.21
Rot. Bonds7

About 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid

4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 146658372) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID146658372
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1(CCCCCCO)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22O5S/c13-8-4-2-1-3-5-12(11(14)15)6-9-18(16,17)10-7-12/h13H,1-10H2,(H,14,15)
InChIKeyMEWKCTCFGHMPIP-UHFFFAOYSA-N
XLogP1.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid (CID 146658372) is 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1(CCCCCCO)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is MEWKCTCFGHMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c13-8-4-2-1-3-5-12(11(14)15)6-9-18(16,17)10-7-12/h13H,1-10H2,(H,14,15).
What are the key properties of 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid?
4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 146658372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).