(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol

C10H18O2S2 — CID 11356765

IUPAC(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
SMILESC/C=C(\C)C(O)C1(CO)SCCCS1
InChIInChI=1S/C10H18O2S2/c1-3-8(2)9(12)10(7-11)13-5-4-6-14-10/h3,9,11-12H,4-7H2,1-2H3/b8-3+
InChIKeyIYFAKNOCVGNGOI-FPYGCLRLSA-N
MW234.39 g/mol
LogP1.87
Rot. Bonds3

About (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol

(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol (PubChem CID 11356765) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
PubChem CID11356765
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
SMILESC/C=C(\C)C(O)C1(CO)SCCCS1
InChIInChI=1S/C10H18O2S2/c1-3-8(2)9(12)10(7-11)13-5-4-6-14-10/h3,9,11-12H,4-7H2,1-2H3/b8-3+
InChIKeyIYFAKNOCVGNGOI-FPYGCLRLSA-N
XLogP1.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
CID 102311898
2,2-dimethyl-1,3-dithiane;2-methylpropane
CID 144926303
(2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol
CID 101388822
2-(2-methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
CID 593950
[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol
CID 101433311
2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane
CID 10966714
1,1,1-trifluoro-3-methylpent-3-en-2-ol
CID 123714534
(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one
CID 101445752
(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde
CID 101380276
(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol
CID 10936509

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol (CID 11356765) is (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol is C/C=C(\C)C(O)C1(CO)SCCCS1.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol?
The InChIKey is IYFAKNOCVGNGOI-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-8(2)9(12)10(7-11)13-5-4-6-14-10/h3,9,11-12H,4-7H2,1-2H3/b8-3+.
What are the key properties of (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol?
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol has a molecular weight of 234.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 11356765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).