2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol

C14H26O3S3 — CID 46215752

IUPAC2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol
SMILESCC(C)=CC1(CC(C)(O)CCS(C)(=O)=O)SCCCS1
InChIInChI=1S/C14H26O3S3/c1-12(2)10-14(18-7-5-8-19-14)11-13(3,15)6-9-20(4,16)17/h10,15H,5-9,11H2,1-4H3
InChIKeyRHLPJOYJBZNCSJ-UHFFFAOYSA-N
MW338.56 g/mol
LogP3.09
Rot. Bonds6

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

2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol (PubChem CID 46215752) has the molecular formula C14H26O3S3 and a molecular weight of 338.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol
PubChem CID46215752
Molecular FormulaC14H26O3S3
Molecular Weight338.56 g/mol
Exact Mass338.10
IUPAC Name2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol
SMILESCC(C)=CC1(CC(C)(O)CCS(C)(=O)=O)SCCCS1
InChIInChI=1S/C14H26O3S3/c1-12(2)10-14(18-7-5-8-19-14)11-13(3,15)6-9-20(4,16)17/h10,15H,5-9,11H2,1-4H3
InChIKeyRHLPJOYJBZNCSJ-UHFFFAOYSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol
CID 121003476
1-(1,3-Dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
CID 134986107
2-Methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol
CID 21389477
4-(2-Methylbuta-2,3-dienyl)-1,1-dioxothian-4-ol
CID 163463879
1-{[2,2-Bis(methylsulfanyl)ethenesulfonyl]methyl}cyclohex-2-en-1-ol
CID 13129159
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol
CID 14738014
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
CID 46215750
4-(4-Methylpent-3-en-1-yl)thian-4-ol
CID 164654091

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol?
The IUPAC name of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol (CID 46215752) is 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol.
What is the SMILES notation for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol?
The canonical SMILES for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol is CC(C)=CC1(CC(C)(O)CCS(C)(=O)=O)SCCCS1.
What is the InChIKey of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol?
The InChIKey is RHLPJOYJBZNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S3/c1-12(2)10-14(18-7-5-8-19-14)11-13(3,15)6-9-20(4,16)17/h10,15H,5-9,11H2,1-4H3.
What are the key properties of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol?
2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol has a molecular weight of 338.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methylsulfonylbutan-2-ol is sourced from PubChem (CID 46215752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).