4,5-didehydro-3,6-dihydro-2H-thiopyran

C5H6S — CID 154024760

IUPAC4,5-didehydro-3,6-dihydro-2H-thiopyran
SMILESC1#CCSCC1
InChIInChI=1S/C5H6S/c1-2-4-6-5-3-1/h2,4-5H2
InChIKeyNQLQDAPFJVIOPI-UHFFFAOYSA-N
MW98.17 g/mol
LogP1.13
Rot. Bonds

About 4,5-didehydro-3,6-dihydro-2H-thiopyran

4,5-didehydro-3,6-dihydro-2H-thiopyran (PubChem CID 154024760) has the molecular formula C5H6S and a molecular weight of 98.17 g/mol. Its IUPAC name is 4,5-didehydro-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4,5-didehydro-3,6-dihydro-2H-thiopyran
PubChem CID154024760
Molecular FormulaC5H6S
Molecular Weight98.17 g/mol
Exact Mass98.02
IUPAC Name4,5-didehydro-3,6-dihydro-2H-thiopyran
SMILESC1#CCSCC1
InChIInChI=1S/C5H6S/c1-2-4-6-5-3-1/h2,4-5H2
InChIKeyNQLQDAPFJVIOPI-UHFFFAOYSA-N
XLogP1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-didehydro-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4,5-didehydro-3,6-dihydro-2H-thiopyran (CID 154024760) is 4,5-didehydro-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4,5-didehydro-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4,5-didehydro-3,6-dihydro-2H-thiopyran is C1#CCSCC1.
What is the InChIKey of 4,5-didehydro-3,6-dihydro-2H-thiopyran?
The InChIKey is NQLQDAPFJVIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S/c1-2-4-6-5-3-1/h2,4-5H2.
What are the key properties of 4,5-didehydro-3,6-dihydro-2H-thiopyran?
4,5-didehydro-3,6-dihydro-2H-thiopyran has a molecular weight of 98.17 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didehydro-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 154024760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).