8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol

C12H22O3S — CID 121007612

IUPAC8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol
SMILESO=S1(=O)CC=CC1CCCCCCCCO
InChIInChI=1S/C12H22O3S/c13-10-6-4-2-1-3-5-8-12-9-7-11-16(12,14)15/h7,9,12-13H,1-6,8,10-11H2
InChIKeyJNVPDCDRRDIVTP-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.06
Rot. Bonds8

About 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol

8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol (PubChem CID 121007612) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol.

Molecular Properties

Compound Name8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol
PubChem CID121007612
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol
SMILESO=S1(=O)CC=CC1CCCCCCCCO
InChIInChI=1S/C12H22O3S/c13-10-6-4-2-1-3-5-8-12-9-7-11-16(12,14)15/h7,9,12-13H,1-6,8,10-11H2
InChIKeyJNVPDCDRRDIVTP-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
8-cyclopentyloctan-1-ol
CID 19083491
cyclopenta-1,3-diene;pentane-1,5-diol
CID 141162191
11-cyclohexylundecan-1-ol
CID 18980516
CID 158555375
CID 158555375
hexane-1,6-diol;hydroiodide
CID 175146639

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol?
The IUPAC name of 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol (CID 121007612) is 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol.
What is the SMILES notation for 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol?
The canonical SMILES for 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol is O=S1(=O)CC=CC1CCCCCCCCO.
What is the InChIKey of 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol?
The InChIKey is JNVPDCDRRDIVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c13-10-6-4-2-1-3-5-8-12-9-7-11-16(12,14)15/h7,9,12-13H,1-6,8,10-11H2.
What are the key properties of 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol?
8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol has a molecular weight of 246.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-dioxo-2,5-dihydrothiophen-2-yl)octan-1-ol is sourced from PubChem (CID 121007612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).