[2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol

C11H20OS2 — CID 15059665

IUPAC[2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol
SMILESCC(C)=CCCC1(CO)SCCCS1
InChIInChI=1S/C11H20OS2/c1-10(2)5-3-6-11(9-12)13-7-4-8-14-11/h5,12H,3-4,6-9H2,1-2H3
InChIKeyDJPGTZRFKDAZKM-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds4

About [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol

[2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol (PubChem CID 15059665) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol.

Molecular Properties

Compound Name[2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol
PubChem CID15059665
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name[2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol
SMILESCC(C)=CCCC1(CO)SCCCS1
InChIInChI=1S/C11H20OS2/c1-10(2)5-3-6-11(9-12)13-7-4-8-14-11/h5,12H,3-4,6-9H2,1-2H3
InChIKeyDJPGTZRFKDAZKM-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol with MolForge

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Related Compounds

7-(1,3-Dithia-2-cyclohexyl)-5-fluoro-5-heptenol
CID 54100099
(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
CID 139774215
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol
CID 24905799
[2-(4-Methylpent-3-enyl)-1,3-dithiolan-2-yl]methanol
CID 134878656
2,6-Dimethyl-2-propylsulfanylhept-5-en-1-ol
CID 123332822
(E)-4-methyl-5-[(2E,6E,10E)-2,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpent-4-en-1-ol
CID 10476363
2-[1-(1,3-Dithian-2-yl)cyclopent-3-en-1-yl]ethanol
CID 10609518
(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol
CID 45258489
(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol
CID 50941121
4-(1,3-Dithian-2-ylidene)pentan-1-ol
CID 71334589
3-(3,6-dihydro-2H-thiopyran-4-yl)propan-1-ol
CID 84049774

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol?
The IUPAC name of [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol (CID 15059665) is [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol.
What is the SMILES notation for [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol?
The canonical SMILES for [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol is CC(C)=CCCC1(CO)SCCCS1.
What is the InChIKey of [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol?
The InChIKey is DJPGTZRFKDAZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-10(2)5-3-6-11(9-12)13-7-4-8-14-11/h5,12H,3-4,6-9H2,1-2H3.
What are the key properties of [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol?
[2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol has a molecular weight of 232.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpent-3-enyl)-1,3-dithian-2-yl]methanol is sourced from PubChem (CID 15059665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).