2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane

C12H18S2 — CID 10656883

IUPAC2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane
SMILESC=C(C)C1(C)CC1C=C1SCCCS1
InChIInChI=1S/C12H18S2/c1-9(2)12(3)8-10(12)7-11-13-5-4-6-14-11/h7,10H,1,4-6,8H2,2-3H3
InChIKeyXGIFMOFMNVXREB-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.30
Rot. Bonds2

About 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane

2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane (PubChem CID 10656883) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane
PubChem CID10656883
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane
SMILESC=C(C)C1(C)CC1C=C1SCCCS1
InChIInChI=1S/C12H18S2/c1-9(2)12(3)8-10(12)7-11-13-5-4-6-14-11/h7,10H,1,4-6,8H2,2-3H3
InChIKeyXGIFMOFMNVXREB-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane?
The IUPAC name of 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane (CID 10656883) is 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane.
What is the SMILES notation for 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane?
The canonical SMILES for 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane is C=C(C)C1(C)CC1C=C1SCCCS1.
What is the InChIKey of 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane?
The InChIKey is XGIFMOFMNVXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-9(2)12(3)8-10(12)7-11-13-5-4-6-14-11/h7,10H,1,4-6,8H2,2-3H3.
What are the key properties of 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane?
2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane has a molecular weight of 226.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-prop-1-en-2-ylcyclopropyl)methylidene]-1,3-dithiane is sourced from PubChem (CID 10656883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).