1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol

C10H18O2S3 — CID 167045982

IUPAC1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)OCCSCC1SCCS1
InChIInChI=1S/C10H18O2S3/c1-8(2)10(11)12-3-4-13-7-9-14-5-6-15-9/h9-11H,1,3-7H2,2H3
InChIKeyVADVCWYYOXOVMB-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.44
Rot. Bonds7

About 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol

1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol (PubChem CID 167045982) has the molecular formula C10H18O2S3 and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol
PubChem CID167045982
Molecular FormulaC10H18O2S3
Molecular Weight266.45 g/mol
Exact Mass266.05
IUPAC Name1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)OCCSCC1SCCS1
InChIInChI=1S/C10H18O2S3/c1-8(2)10(11)12-3-4-13-7-9-14-5-6-15-9/h9-11H,1,3-7H2,2H3
InChIKeyVADVCWYYOXOVMB-UHFFFAOYSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol?
The IUPAC name of 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol (CID 167045982) is 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol.
What is the SMILES notation for 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol?
The canonical SMILES for 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol is C=C(C)C(O)OCCSCC1SCCS1.
What is the InChIKey of 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol?
The InChIKey is VADVCWYYOXOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S3/c1-8(2)10(11)12-3-4-13-7-9-14-5-6-15-9/h9-11H,1,3-7H2,2H3.
What are the key properties of 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol?
1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol has a molecular weight of 266.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dithiolan-2-ylmethylsulfanyl)ethoxy]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 167045982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).