2-but-3-en-2-ylidene-1,3-dithiane

C8H12S2 — CID 15139936

IUPAC2-but-3-en-2-ylidene-1,3-dithiane
SMILESC=CC(C)=C1SCCCS1
InChIInChI=1S/C8H12S2/c1-3-7(2)8-9-5-4-6-10-8/h3H,1,4-6H2,2H3
InChIKeyNTIOSNNHOXKLOJ-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.27
Rot. Bonds1

About 2-but-3-en-2-ylidene-1,3-dithiane

2-but-3-en-2-ylidene-1,3-dithiane (PubChem CID 15139936) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 2-but-3-en-2-ylidene-1,3-dithiane.

Molecular Properties

Compound Name2-but-3-en-2-ylidene-1,3-dithiane
PubChem CID15139936
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name2-but-3-en-2-ylidene-1,3-dithiane
SMILESC=CC(C)=C1SCCCS1
InChIInChI=1S/C8H12S2/c1-3-7(2)8-9-5-4-6-10-8/h3H,1,4-6H2,2H3
InChIKeyNTIOSNNHOXKLOJ-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-ylidene-1,3-dithiane?
The IUPAC name of 2-but-3-en-2-ylidene-1,3-dithiane (CID 15139936) is 2-but-3-en-2-ylidene-1,3-dithiane.
What is the SMILES notation for 2-but-3-en-2-ylidene-1,3-dithiane?
The canonical SMILES for 2-but-3-en-2-ylidene-1,3-dithiane is C=CC(C)=C1SCCCS1.
What is the InChIKey of 2-but-3-en-2-ylidene-1,3-dithiane?
The InChIKey is NTIOSNNHOXKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-3-7(2)8-9-5-4-6-10-8/h3H,1,4-6H2,2H3.
What are the key properties of 2-but-3-en-2-ylidene-1,3-dithiane?
2-but-3-en-2-ylidene-1,3-dithiane has a molecular weight of 172.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylidene-1,3-dithiane is sourced from PubChem (CID 15139936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).