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

C11H18O2S2 — CID 14738018

IUPAC2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol
SMILESC=CC(C)(O)[C@]1(/C=C/C)SCCCS1=O
InChIInChI=1S/C11H18O2S2/c1-4-7-11(10(3,12)5-2)14-8-6-9-15(11)13/h4-5,7,12H,2,6,8-9H2,1,3H3/b7-4+/t10?,11-,15?/m1/s1
InChIKeyVPAWSFPVAGMROY-HOSRIQPNSA-N
MW246.40 g/mol
LogP2.08
Rot. Bonds3

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

2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol (PubChem CID 14738018) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol.

Molecular Properties

Compound Name2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol
PubChem CID14738018
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol
SMILESC=CC(C)(O)[C@]1(/C=C/C)SCCCS1=O
InChIInChI=1S/C11H18O2S2/c1-4-7-11(10(3,12)5-2)14-8-6-9-15(11)13/h4-5,7,12H,2,6,8-9H2,1,3H3/b7-4+/t10?,11-,15?/m1/s1
InChIKeyVPAWSFPVAGMROY-HOSRIQPNSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177476684
(Z,1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177482378
(Z,1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177533640
(Z,1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 177611926

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol?
The IUPAC name of 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol (CID 14738018) is 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol.
What is the SMILES notation for 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol?
The canonical SMILES for 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol is C=CC(C)(O)[C@]1(/C=C/C)SCCCS1=O.
What is the InChIKey of 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol?
The InChIKey is VPAWSFPVAGMROY-HOSRIQPNSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-4-7-11(10(3,12)5-2)14-8-6-9-15(11)13/h4-5,7,12H,2,6,8-9H2,1,3H3/b7-4+/t10?,11-,15?/m1/s1.
What are the key properties of 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol?
2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol has a molecular weight of 246.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-3-en-2-ol is sourced from PubChem (CID 14738018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).