1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol

C13H22O2S2 — CID 14738016

IUPAC1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol
SMILESC/C=C/[C@@]1(C2(O)CCCCC2)SCCCS1=O
InChIInChI=1S/C13H22O2S2/c1-2-7-13(16-10-6-11-17(13)15)12(14)8-4-3-5-9-12/h2,7,14H,3-6,8-11H2,1H3/b7-2+/t13-,17?/m1/s1
InChIKeyYKFJKZAITMQJQK-BQOMURGASA-N
MW274.45 g/mol
LogP2.84
Rot. Bonds2

About 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol

1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol (PubChem CID 14738016) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol
PubChem CID14738016
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol
SMILESC/C=C/[C@@]1(C2(O)CCCCC2)SCCCS1=O
InChIInChI=1S/C13H22O2S2/c1-2-7-13(16-10-6-11-17(13)15)12(14)8-4-3-5-9-12/h2,7,14H,3-6,8-11H2,1H3/b7-2+/t13-,17?/m1/s1
InChIKeyYKFJKZAITMQJQK-BQOMURGASA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol with MolForge

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Related Compounds

5-(1-Hydroxycyclohexyl)pent-3-enedithioic acid, isopropyl ester
CID 5376609
2-(1-Hydroxycyclohexyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13736453
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol
CID 14738014
1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol
CID 14738024
3-(3-Methylbut-2-enyl)-9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952864

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol?
The IUPAC name of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol (CID 14738016) is 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol is C/C=C/[C@@]1(C2(O)CCCCC2)SCCCS1=O.
What is the InChIKey of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol?
The InChIKey is YKFJKZAITMQJQK-BQOMURGASA-N. The full InChI is InChI=1S/C13H22O2S2/c1-2-7-13(16-10-6-11-17(13)15)12(14)8-4-3-5-9-12/h2,7,14H,3-6,8-11H2,1H3/b7-2+/t13-,17?/m1/s1.
What are the key properties of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol?
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol has a molecular weight of 274.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 14738016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).