(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol

C8H14OS2 — CID 12595238

IUPAC(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
SMILESC/C=C/C(O)C1SCCCS1
InChIInChI=1S/C8H14OS2/c1-2-4-7(9)8-10-5-3-6-11-8/h2,4,7-9H,3,5-6H2,1H3/b4-2+
InChIKeyMUSOLVVLXLGHNX-DUXPYHPUSA-N
MW190.33 g/mol
LogP2.12
Rot. Bonds2

About (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol

(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol (PubChem CID 12595238) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
PubChem CID12595238
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
SMILESC/C=C/C(O)C1SCCCS1
InChIInChI=1S/C8H14OS2/c1-2-4-7(9)8-10-5-3-6-11-8/h2,4,7-9H,3,5-6H2,1H3/b4-2+
InChIKeyMUSOLVVLXLGHNX-DUXPYHPUSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.12
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

(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
3,6-Dihydro-2H-thiopyran-3-ol
CID 117273071
(Z)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
CID 19879270
(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
CID 22845811
4-(1,3-Dithian-2-yl)-2-fluorobut-2-en-1-ol
CID 54362871
4-(1,3-Dithian-2-yl)but-2-en-1-ol
CID 75032944
(Z)-5-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 102129766
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
(2-Methylsulfanyl-2,3-dihydrothiophen-5-yl)methanol
CID 88890816
(1S)-1-(2,3-dihydrothiophen-5-yl)ethanol
CID 89139064
2-methyl-3,6-dihydro-2H-thiopyran-6-ol
CID 89410051
2-Propan-2-ylsulfanylhex-4-en-3-ol
CID 154521593

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol?
The IUPAC name of (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol (CID 12595238) is (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol?
The canonical SMILES for (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol is C/C=C/C(O)C1SCCCS1.
What is the InChIKey of (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol?
The InChIKey is MUSOLVVLXLGHNX-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H14OS2/c1-2-4-7(9)8-10-5-3-6-11-8/h2,4,7-9H,3,5-6H2,1H3/b4-2+.
What are the key properties of (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol?
(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol has a molecular weight of 190.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dithian-2-yl)but-2-en-1-ol is sourced from PubChem (CID 12595238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).