1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol

C9H16O2S2 — CID 11195375

IUPAC1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol
SMILESC=CC(O)C1CCSC(C)(C)S1=O
InChIInChI=1S/C9H16O2S2/c1-4-7(10)8-5-6-12-9(2,3)13(8)11/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyQFXFINIVQYRNAS-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.52
Rot. Bonds2

About 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol

1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol (PubChem CID 11195375) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol
PubChem CID11195375
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol
SMILESC=CC(O)C1CCSC(C)(C)S1=O
InChIInChI=1S/C9H16O2S2/c1-4-7(10)8-5-6-12-9(2,3)13(8)11/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyQFXFINIVQYRNAS-UHFFFAOYSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1-oxo-1,3-dithian-2-yl)-3,4-dihydro-2H-pyran-4-ol
CID 5250799
(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737996
(1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737997
(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]prop-2-en-1-ol
CID 14738001
(1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]prop-2-en-1-ol
CID 14738002
(1R,3Z,7R,8E)-1-(1,3-dithian-2-yl)deca-3,8-diene-1,7-diol
CID 15441075
(1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060179
(1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060180
(1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]prop-2-en-1-ol
CID 102060184
(1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]prop-2-en-1-ol
CID 102060185
(2R)-1-(2-ethenyl-1,3-dithian-2-yl)propan-2-ol
CID 102513535
1-(2-Methyl-1,3-dithian-2-yl)prop-2-en-1-ol
CID 130130633

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol?
The IUPAC name of 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol (CID 11195375) is 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol is C=CC(O)C1CCSC(C)(C)S1=O.
What is the InChIKey of 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol?
The InChIKey is QFXFINIVQYRNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-4-7(10)8-5-6-12-9(2,3)13(8)11/h4,7-8,10H,1,5-6H2,2-3H3.
What are the key properties of 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol?
1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol has a molecular weight of 220.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol is sourced from PubChem (CID 11195375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).