2,2,3-tris(prop-2-enyl)thietane

C12H18S — CID 67278630

IUPAC2,2,3-tris(prop-2-enyl)thietane
SMILESC=CCC1CSC1(CC=C)CC=C
InChIInChI=1S/C12H18S/c1-4-7-11-10-13-12(11,8-5-2)9-6-3/h4-6,11H,1-3,7-10H2
InChIKeyVQQKMJXLAOOJBW-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.82
Rot. Bonds6

About 2,2,3-tris(prop-2-enyl)thietane

2,2,3-tris(prop-2-enyl)thietane (PubChem CID 67278630) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 2,2,3-tris(prop-2-enyl)thietane.

Molecular Properties

Compound Name2,2,3-tris(prop-2-enyl)thietane
PubChem CID67278630
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name2,2,3-tris(prop-2-enyl)thietane
SMILESC=CCC1CSC1(CC=C)CC=C
InChIInChI=1S/C12H18S/c1-4-7-11-10-13-12(11,8-5-2)9-6-3/h4-6,11H,1-3,7-10H2
InChIKeyVQQKMJXLAOOJBW-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,3-tris(prop-2-enyl)thietane?
The IUPAC name of 2,2,3-tris(prop-2-enyl)thietane (CID 67278630) is 2,2,3-tris(prop-2-enyl)thietane.
What is the SMILES notation for 2,2,3-tris(prop-2-enyl)thietane?
The canonical SMILES for 2,2,3-tris(prop-2-enyl)thietane is C=CCC1CSC1(CC=C)CC=C.
What is the InChIKey of 2,2,3-tris(prop-2-enyl)thietane?
The InChIKey is VQQKMJXLAOOJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-4-7-11-10-13-12(11,8-5-2)9-6-3/h4-6,11H,1-3,7-10H2.
What are the key properties of 2,2,3-tris(prop-2-enyl)thietane?
2,2,3-tris(prop-2-enyl)thietane has a molecular weight of 194.34 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(prop-2-enyl)thietane is sourced from PubChem (CID 67278630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).