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

C10H18O2S2 — CID 14737996

IUPAC(1S)-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)CC)SCCCS1=O
InChIInChI=1S/C10H18O2S2/c1-3-6-10(9(11)4-2)13-7-5-8-14(10)12/h3,6,9,11H,4-5,7-8H2,1-2H3/b6-3+/t9-,10-,14?/m0/s1
InChIKeyVRZSVOQLUBKYBP-MDJLGRRASA-N
MW234.39 g/mol
LogP1.92
Rot. Bonds3

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

(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol (PubChem CID 14737996) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
PubChem CID14737996
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name(1S)-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)CC)SCCCS1=O
InChIInChI=1S/C10H18O2S2/c1-3-6-10(9(11)4-2)13-7-5-8-14(10)12/h3,6,9,11H,4-5,7-8H2,1-2H3/b6-3+/t9-,10-,14?/m0/s1
InChIKeyVRZSVOQLUBKYBP-MDJLGRRASA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
CID 134896590
(Z)-1-(1,3-dithian-2-yl)-4-iodohex-4-en-2-ol
CID 101394706
Cyclohexene;1,1-dioxothian-4-ol;ethane
CID 166529079
1-(2,2-Dimethyl-3-oxo-1,3-dithian-4-yl)prop-2-en-1-ol
CID 11195375
(1R)-2-tert-butylsulfinyl-1-(1-methylcyclohexa-2,5-dien-1-yl)ethanol
CID 11195882
(1R)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737997
(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737999
(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
(Z,2R)-1,1-bis(ethylsulfanyl)dec-4-en-2-ol
CID 15162955
(1R,3Z,7R,8E)-1-(1,3-dithian-2-yl)deca-3,8-diene-1,7-diol
CID 15441075
(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
CID 101394705

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol (CID 14737996) is (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
The canonical SMILES for (1S)-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)CC)SCCCS1=O.
What is the InChIKey of (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
The InChIKey is VRZSVOQLUBKYBP-MDJLGRRASA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-6-10(9(11)4-2)13-7-5-8-14(10)12/h3,6,9,11H,4-5,7-8H2,1-2H3/b6-3+/t9-,10-,14?/m0/s1.
What are the key properties of (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol?
(1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol has a molecular weight of 234.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol is sourced from PubChem (CID 14737996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).