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

C13H24O2S2 — CID 46215598

IUPAC2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol
SMILESCC(C)=CC1(C(O)C(C)CCO)SCCCS1
InChIInChI=1S/C13H24O2S2/c1-10(2)9-13(16-7-4-8-17-13)12(15)11(3)5-6-14/h9,11-12,14-15H,4-8H2,1-3H3
InChIKeyAESGMXIAOWABLX-UHFFFAOYSA-N
MW276.47 g/mol
LogP2.90
Rot. Bonds5

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

2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol (PubChem CID 46215598) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol
PubChem CID46215598
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol
SMILESCC(C)=CC1(C(O)C(C)CCO)SCCCS1
InChIInChI=1S/C13H24O2S2/c1-10(2)9-13(16-7-4-8-17-13)12(15)11(3)5-6-14/h9,11-12,14-15H,4-8H2,1-3H3
InChIKeyAESGMXIAOWABLX-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-Methyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl)methanol
CID 3398611
1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
1-[(7R)-1,4-dithiaspiro[4.5]dec-8-en-7-yl]ethanol
CID 163456874
(3R,4R)-1-(1,3-dithian-2-ylidene)-3,7-dimethyloct-6-en-4-ol
CID 11086915
(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol
CID 12000575
3-Methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,3-diol
CID 46215594
4-Bromo-2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butan-1-ol
CID 46215749
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
CID 46215750
[(8R)-7-methyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl]methanol
CID 92139565
[(8S)-7-methyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl]methanol
CID 92139566
4-Methyl-1-(thian-4-yl)pent-3-en-2-ol
CID 105110182
(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol
CID 122372800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol?
The IUPAC name of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol (CID 46215598) is 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol.
What is the SMILES notation for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol?
The canonical SMILES for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol is CC(C)=CC1(C(O)C(C)CCO)SCCCS1.
What is the InChIKey of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol?
The InChIKey is AESGMXIAOWABLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-10(2)9-13(16-7-4-8-17-13)12(15)11(3)5-6-14/h9,11-12,14-15H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol?
2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol has a molecular weight of 276.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol is sourced from PubChem (CID 46215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).