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

C9H16OS2 — CID 176602937

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
SMILESC/C=C/OCC1(C)CSCCS1
InChIInChI=1S/C9H16OS2/c1-3-4-10-7-9(2)8-11-5-6-12-9/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyMHEZDBNBFJWALD-ONEGZZNKSA-N
MW204.36 g/mol
LogP2.78
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane (PubChem CID 176602937) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
PubChem CID176602937
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
SMILESC/C=C/OCC1(C)CSCCS1
InChIInChI=1S/C9H16OS2/c1-3-4-10-7-9(2)8-11-5-6-12-9/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyMHEZDBNBFJWALD-ONEGZZNKSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfanyl-3,4-dihydro-2H-pyran
CID 14112549
O-(3-propylsulfanylprop-1-enyl) ethanethioate
CID 91206860
2-(3-Ethoxyprop-2-enylsulfanyl)-2-methylpropane
CID 139682297
1-[2-[2-[2-(2-Prop-1-enoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethoxy]prop-1-ene
CID 149955069
O-prop-1-enyl 3-methylbutylsulfanylmethanethioate
CID 175297890
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176602977
2-[1-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
CID 176602979
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane
CID 176603271
2-Methyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603286
2-(Ethenoxymethyl)-2-methyl-1,4-dithiane
CID 176603310
2-(2-Methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane (CID 176602937) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane is C/C=C/OCC1(C)CSCCS1.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane?
The InChIKey is MHEZDBNBFJWALD-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-4-10-7-9(2)8-11-5-6-12-9/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane has a molecular weight of 204.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane is sourced from PubChem (CID 176602937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).