2-propylidene-1,3-dithiane

C7H12S2 — CID 11643975

IUPAC2-propylidene-1,3-dithiane
SMILESCCC=C1SCCCS1
InChIInChI=1S/C7H12S2/c1-2-4-7-8-5-3-6-9-7/h4H,2-3,5-6H2,1H3
InChIKeyPFDFXSQYTFOXHF-UHFFFAOYSA-N
MW160.31 g/mol
LogP3.11
Rot. Bonds1

About 2-propylidene-1,3-dithiane

2-propylidene-1,3-dithiane (PubChem CID 11643975) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 2-propylidene-1,3-dithiane.

Molecular Properties

Compound Name2-propylidene-1,3-dithiane
PubChem CID11643975
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name2-propylidene-1,3-dithiane
SMILESCCC=C1SCCCS1
InChIInChI=1S/C7H12S2/c1-2-4-7-8-5-3-6-9-7/h4H,2-3,5-6H2,1H3
InChIKeyPFDFXSQYTFOXHF-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propylidene-1,3-dithiane?
The IUPAC name of 2-propylidene-1,3-dithiane (CID 11643975) is 2-propylidene-1,3-dithiane.
What is the SMILES notation for 2-propylidene-1,3-dithiane?
The canonical SMILES for 2-propylidene-1,3-dithiane is CCC=C1SCCCS1.
What is the InChIKey of 2-propylidene-1,3-dithiane?
The InChIKey is PFDFXSQYTFOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-2-4-7-8-5-3-6-9-7/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-propylidene-1,3-dithiane?
2-propylidene-1,3-dithiane has a molecular weight of 160.31 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylidene-1,3-dithiane is sourced from PubChem (CID 11643975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).