3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran

C9H14S2 — CID 14223534

IUPAC3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran
SMILESC=CCSCC1CC=CSC1
InChIInChI=1S/C9H14S2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-3,6,9H,1,4-5,7-8H2
InChIKeyQAOWRCFOODMLKA-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.17
Rot. Bonds4

About 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran

3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran (PubChem CID 14223534) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran
PubChem CID14223534
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran
SMILESC=CCSCC1CC=CSC1
InChIInChI=1S/C9H14S2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-3,6,9H,1,4-5,7-8H2
InChIKeyQAOWRCFOODMLKA-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran?
The IUPAC name of 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran (CID 14223534) is 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran is C=CCSCC1CC=CSC1.
What is the InChIKey of 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran?
The InChIKey is QAOWRCFOODMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-3,6,9H,1,4-5,7-8H2.
What are the key properties of 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran?
3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran has a molecular weight of 186.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 14223534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).