2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane

C9H16OS2 — CID 118182214

IUPAC2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane
SMILESC=C(OC(C)(C)C)C1SCCS1
InChIInChI=1S/C9H16OS2/c1-7(10-9(2,3)4)8-11-5-6-12-8/h8H,1,5-6H2,2-4H3
InChIKeyZFDNVBKWVOYKBX-UHFFFAOYSA-N
MW204.36 g/mol
LogP3.12
Rot. Bonds2

About 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane

2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane (PubChem CID 118182214) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane
PubChem CID118182214
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane
SMILESC=C(OC(C)(C)C)C1SCCS1
InChIInChI=1S/C9H16OS2/c1-7(10-9(2,3)4)8-11-5-6-12-8/h8H,1,5-6H2,2-4H3
InChIKeyZFDNVBKWVOYKBX-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.12
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

ethane;2-prop-1-en-2-yl-1,3-dithiolane
CID 154644686
2-methyl-3-[(2-methylpropan-2-yl)oxy]but-3-en-2-amine
CID 143586756
tert-butyl N-[(2S)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585953
ethane;2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1-propylpyrrolidine
CID 142041509
tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585952
tert-butyl 2-amino-2-cyclopropylpropanoate
CID 18379175
lithium 1-[(2-methylpropan-2-yl)oxy]ethenolate
CID 10464342
tert-butyl thiane-4-carboxylate
CID 118666343
1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-amine
CID 89193717
N,N-dimethyl-1-[(2-methylpropan-2-yl)oxy]ethenamine
CID 89011390
N-methoxy-N-methyl-1,3-dithiane-2-carboxamide
CID 53309195
tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
CID 118137125

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane (CID 118182214) is 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane is C=C(OC(C)(C)C)C1SCCS1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane?
The InChIKey is ZFDNVBKWVOYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-7(10-9(2,3)4)8-11-5-6-12-8/h8H,1,5-6H2,2-4H3.
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane?
2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane has a molecular weight of 204.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1,3-dithiolane is sourced from PubChem (CID 118182214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).