1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol

C13H20O2S2 — CID 14738024

IUPAC1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol
SMILESCC(/C=C1\SCCCS1=O)C1(O)C=CCCC1
InChIInChI=1S/C13H20O2S2/c1-11(13(14)6-3-2-4-7-13)10-12-16-8-5-9-17(12)15/h3,6,10-11,14H,2,4-5,7-9H2,1H3/b12-10+
InChIKeyRVOXVOFZRVKHHI-ZRDIBKRKSA-N
MW272.44 g/mol
LogP2.82
Rot. Bonds2

About 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol

1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol (PubChem CID 14738024) has the molecular formula C13H20O2S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol
PubChem CID14738024
Molecular FormulaC13H20O2S2
Molecular Weight272.44 g/mol
Exact Mass272.09
IUPAC Name1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol
SMILESCC(/C=C1\SCCCS1=O)C1(O)C=CCCC1
InChIInChI=1S/C13H20O2S2/c1-11(13(14)6-3-2-4-7-13)10-12-16-8-5-9-17(12)15/h3,6,10-11,14H,2,4-5,7-9H2,1H3/b12-10+
InChIKeyRVOXVOFZRVKHHI-ZRDIBKRKSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol with MolForge

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Related Compounds

1-(2-Methyl-1,3-dithian-2-yl)-2-cyclohexen-1-ol
CID 583768
1-(2-Propan-2-yl-1,3-dithian-2-yl)cyclohex-2-en-1-ol
CID 10422661
1-(1,3-Dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
CID 14465367
(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 14465385
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol
CID 14738014
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol
CID 14738016
(1R,4R)-1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
CID 101831218
(1S,4S)-1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
CID 101831219
(1S,4R)-1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
CID 101831220
(1R,4S)-1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
CID 101831221

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol (CID 14738024) is 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol is CC(/C=C1\SCCCS1=O)C1(O)C=CCCC1.
What is the InChIKey of 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol?
The InChIKey is RVOXVOFZRVKHHI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-11(13(14)6-3-2-4-7-13)10-12-16-8-5-9-17(12)15/h3,6,10-11,14H,2,4-5,7-9H2,1H3/b12-10+.
What are the key properties of 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol?
1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol has a molecular weight of 272.44 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 14738024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).