(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol

C7H12O3S2 — CID 54742871

IUPAC(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
SMILESC/C=C/[C@H](O)C1[S@](=O)CC[S@]1=O
InChIInChI=1S/C7H12O3S2/c1-2-3-6(8)7-11(9)4-5-12(7)10/h2-3,6-8H,4-5H2,1H3/b3-2+/t6-,11+,12+/m0/s1
InChIKeyZGWHAJRFKIYONT-GAYIJLDHSA-N
MW208.30 g/mol
LogP-0.24
Rot. Bonds2

About (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol

(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol (PubChem CID 54742871) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
PubChem CID54742871
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
SMILESC/C=C/[C@H](O)C1[S@](=O)CC[S@]1=O
InChIInChI=1S/C7H12O3S2/c1-2-3-6(8)7-11(9)4-5-12(7)10/h2-3,6-8H,4-5H2,1H3/b3-2+/t6-,11+,12+/m0/s1
InChIKeyZGWHAJRFKIYONT-GAYIJLDHSA-N
XLogP-0.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol with MolForge

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Related Compounds

5-Ethyl-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 134843026
1-oxo-3,6-dihydro-2H-thiopyran-3-ol
CID 135053277
5-Ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinate
CID 174795382
(E,1S)-1-[(1R,3R)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
CID 10512570
(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)-1-[(1S,3S)-2-[(E,1R)-1-hydroxybut-2-enyl]-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol
CID 22864876
(1Z)-1-(1,1-dioxothiolan-3-ylidene)propan-2-ol
CID 103971366
5-Ethenylsulfonyl-4-hydroxypent-2-ene-2-sulfinic acid
CID 174795383

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
The IUPAC name of (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol (CID 54742871) is (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
The canonical SMILES for (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol is C/C=C/[C@H](O)C1[S@](=O)CC[S@]1=O.
What is the InChIKey of (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
The InChIKey is ZGWHAJRFKIYONT-GAYIJLDHSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-2-3-6(8)7-11(9)4-5-12(7)10/h2-3,6-8H,4-5H2,1H3/b3-2+/t6-,11+,12+/m0/s1.
What are the key properties of (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol?
(E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol has a molecular weight of 208.30 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(1R,3S)-1,3-dioxo-1,3-dithiolan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 54742871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).