(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol

C11H20O2S2 — CID 14737999

IUPAC(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
SMILESC/C=C/[C@]1([C@@H](O)C(C)C)SCCCS1=O
InChIInChI=1S/C11H20O2S2/c1-4-6-11(10(12)9(2)3)14-7-5-8-15(11)13/h4,6,9-10,12H,5,7-8H2,1-3H3/b6-4+/t10-,11-,15?/m0/s1
InChIKeyZWIZXYGVFZNNIT-GMSWMUGASA-N
MW248.41 g/mol
LogP2.16
Rot. Bonds3

About (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol

(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol (PubChem CID 14737999) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
PubChem CID14737999
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
SMILESC/C=C/[C@]1([C@@H](O)C(C)C)SCCCS1=O
InChIInChI=1S/C11H20O2S2/c1-4-6-11(10(12)9(2)3)14-7-5-8-15(11)13/h4,6,9-10,12H,5,7-8H2,1-3H3/b6-4+/t10-,11-,15?/m0/s1
InChIKeyZWIZXYGVFZNNIT-GMSWMUGASA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
CID 134896590
(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
CID 134905822
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
CID 11195882
(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
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
CID 46215750
(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
CID 101394705
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-methylhex-5-en-3-ol
CID 101866084
(1S)-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060179

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
The IUPAC name of (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol (CID 14737999) is (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
The canonical SMILES for (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol is C/C=C/[C@]1([C@@H](O)C(C)C)SCCCS1=O.
What is the InChIKey of (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
The InChIKey is ZWIZXYGVFZNNIT-GMSWMUGASA-N. The full InChI is InChI=1S/C11H20O2S2/c1-4-6-11(10(12)9(2)3)14-7-5-8-15(11)13/h4,6,9-10,12H,5,7-8H2,1-3H3/b6-4+/t10-,11-,15?/m0/s1.
What are the key properties of (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol has a molecular weight of 248.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol is sourced from PubChem (CID 14737999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).