2-tert-butylsulfanyl-3,4-dihydro-2H-pyran

C9H16OS — CID 14112549

IUPAC2-tert-butylsulfanyl-3,4-dihydro-2H-pyran
SMILESCC(C)(C)SC1CCC=CO1
InChIInChI=1S/C9H16OS/c1-9(2,3)11-8-6-4-5-7-10-8/h5,7-8H,4,6H2,1-3H3
InChIKeyCIKNDUKGJDUBEQ-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.17
Rot. Bonds1

About 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran

2-tert-butylsulfanyl-3,4-dihydro-2H-pyran (PubChem CID 14112549) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3,4-dihydro-2H-pyran
PubChem CID14112549
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-tert-butylsulfanyl-3,4-dihydro-2H-pyran
SMILESCC(C)(C)SC1CCC=CO1
InChIInChI=1S/C9H16OS/c1-9(2,3)11-8-6-4-5-7-10-8/h5,7-8H,4,6H2,1-3H3
InChIKeyCIKNDUKGJDUBEQ-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran?
The IUPAC name of 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran (CID 14112549) is 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran is CC(C)(C)SC1CCC=CO1.
What is the InChIKey of 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran?
The InChIKey is CIKNDUKGJDUBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-9(2,3)11-8-6-4-5-7-10-8/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran?
2-tert-butylsulfanyl-3,4-dihydro-2H-pyran has a molecular weight of 172.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 14112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).