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

C11H18O2S2 — CID 177476684

IUPAC(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
SMILESC/C=C\[C@@H](O)[C@]1(/C=C/C)SCCCS1=O
InChIInChI=1S/C11H18O2S2/c1-3-6-10(12)11(7-4-2)14-8-5-9-15(11)13/h3-4,6-7,10,12H,5,8-9H2,1-2H3/b6-3-,7-4+/t10-,11-,15?/m1/s1
InChIKeyYOPNIZBNGCFRSG-PJZDCXSXSA-N
MW246.40 g/mol
LogP2.08
Rot. Bonds3

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

(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol (PubChem CID 177476684) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
PubChem CID177476684
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol
SMILESC/C=C\[C@@H](O)[C@]1(/C=C/C)SCCCS1=O
InChIInChI=1S/C11H18O2S2/c1-3-6-10(12)11(7-4-2)14-8-5-9-15(11)13/h3-4,6-7,10,12H,5,8-9H2,1-2H3/b6-3-,7-4+/t10-,11-,15?/m1/s1
InChIKeyYOPNIZBNGCFRSG-PJZDCXSXSA-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 (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
CID 12595238
(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
Propylidene-2,3-dihydroxy-1,4-bis(methyl sulfinyl)butane monohydrate
CID 129777797
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
(Z)-7-methylsulfinylhept-3-en-2-ol
CID 135234917
(E)-1-[(1R,3R)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
CID 10660257
(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol
CID 11031762
1-(2,2-Dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol
CID 11195375
(1S,2S)-3-ethylsulfinylcyclohexa-3,5-diene-1,2-diol
CID 11263934
(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

Frequently Asked Questions

What is the IUPAC name of (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol?
The IUPAC name of (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol (CID 177476684) is (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol.
What is the SMILES notation for (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol?
The canonical SMILES for (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol is C/C=C\[C@@H](O)[C@]1(/C=C/C)SCCCS1=O.
What is the InChIKey of (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol?
The InChIKey is YOPNIZBNGCFRSG-PJZDCXSXSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-3-6-10(12)11(7-4-2)14-8-5-9-15(11)13/h3-4,6-7,10,12H,5,8-9H2,1-2H3/b6-3-,7-4+/t10-,11-,15?/m1/s1.
What are the key properties of (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol?
(Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-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 (Z,1R)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]but-2-en-1-ol is sourced from PubChem (CID 177476684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).