3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol

C13H24O2S2 — CID 46215594

IUPAC3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol
SMILESCC(C)=CC1(CC(C)(O)CCO)SCCCS1
InChIInChI=1S/C13H24O2S2/c1-11(2)9-13(16-7-4-8-17-13)10-12(3,15)5-6-14/h9,14-15H,4-8,10H2,1-3H3
InChIKeySQFZGRQIYZOHMU-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.04
Rot. Bonds5

About 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol

3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol (PubChem CID 46215594) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol
PubChem CID46215594
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol
SMILESCC(C)=CC1(CC(C)(O)CCO)SCCCS1
InChIInChI=1S/C13H24O2S2/c1-11(2)9-13(16-7-4-8-17-13)10-12(3,15)5-6-14/h9,14-15H,4-8,10H2,1-3H3
InChIKeySQFZGRQIYZOHMU-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.04
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

2-(2-Butyl-1,3-dithian-2-yl)-6-methylhept-5-en-2-ol
CID 12447065
1-(1,3-Dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
CID 134986107
(4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-1,3-oxathiolane-2-thione
CID 10911842
(3R,4R)-1-(1,3-dithian-2-ylidene)-3,7-dimethyloct-6-en-4-ol
CID 11086915
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol
CID 46215598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol?
The IUPAC name of 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol (CID 46215594) is 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol.
What is the SMILES notation for 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol?
The canonical SMILES for 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol is CC(C)=CC1(CC(C)(O)CCO)SCCCS1.
What is the InChIKey of 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol?
The InChIKey is SQFZGRQIYZOHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-11(2)9-13(16-7-4-8-17-13)10-12(3,15)5-6-14/h9,14-15H,4-8,10H2,1-3H3.
What are the key properties of 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol?
3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol has a molecular weight of 276.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol is sourced from PubChem (CID 46215594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).