2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran

C13H24OS2 — CID 15211176

IUPAC2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran
SMILESCCCCSC1=COC(SCCCC)CC1
InChIInChI=1S/C13H24OS2/c1-3-5-9-15-12-7-8-13(14-11-12)16-10-6-4-2/h11,13H,3-10H2,1-2H3
InChIKeyZSMNXJVZIDHETN-UHFFFAOYSA-N
MW260.47 g/mol
LogP5.03
Rot. Bonds8

About 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran

2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran (PubChem CID 15211176) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran
PubChem CID15211176
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Name2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran
SMILESCCCCSC1=COC(SCCCC)CC1
InChIInChI=1S/C13H24OS2/c1-3-5-9-15-12-7-8-13(14-11-12)16-10-6-4-2/h11,13H,3-10H2,1-2H3
InChIKeyZSMNXJVZIDHETN-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran?
The IUPAC name of 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran (CID 15211176) is 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran is CCCCSC1=COC(SCCCC)CC1.
What is the InChIKey of 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran?
The InChIKey is ZSMNXJVZIDHETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS2/c1-3-5-9-15-12-7-8-13(14-11-12)16-10-6-4-2/h11,13H,3-10H2,1-2H3.
What are the key properties of 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran?
2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran has a molecular weight of 260.47 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(butylsulfanyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 15211176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).