2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide

C10H18O3S2 — CID 176602977

IUPAC2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCCC1(C)CS(=O)CCS1=O
InChIInChI=1S/C10H18O3S2/c1-3-5-13-6-4-10(2)9-14(11)7-8-15(10)12/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyONMPTBGLCVVICZ-HWKANZROSA-N
MW250.38 g/mol
LogP1.20
Rot. Bonds4

About 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide

2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide (PubChem CID 176602977) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
PubChem CID176602977
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
SMILESC/C=C/OCCC1(C)CS(=O)CCS1=O
InChIInChI=1S/C10H18O3S2/c1-3-5-13-6-4-10(2)9-14(11)7-8-15(10)12/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyONMPTBGLCVVICZ-HWKANZROSA-N
XLogP1.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
CID 176602937
2-(2-Ethenoxyethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176602971
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176602988
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603045
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603162
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176603249
4-(2-Methylprop-1-enoxymethyl)thiane 1-oxide
CID 176603252
2-[1-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603332
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176603361
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide (CID 176602977) is 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide is C/C=C/OCCC1(C)CS(=O)CCS1=O.
What is the InChIKey of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
The InChIKey is ONMPTBGLCVVICZ-HWKANZROSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-5-13-6-4-10(2)9-14(11)7-8-15(10)12/h3,5H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide?
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide has a molecular weight of 250.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176602977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).