2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran

C12H14OS — CID 68582770

IUPAC2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran
SMILESC1=CCC(CSC2C=CC=CO2)C=C1
InChIInChI=1S/C12H14OS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-6,8-9,11-12H,7,10H2
InChIKeyOSEXCVKATAZWBI-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.28
Rot. Bonds3

About 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran

2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran (PubChem CID 68582770) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran.

Molecular Properties

Compound Name2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran
PubChem CID68582770
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran
SMILESC1=CCC(CSC2C=CC=CO2)C=C1
InChIInChI=1S/C12H14OS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-6,8-9,11-12H,7,10H2
InChIKeyOSEXCVKATAZWBI-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran?
The IUPAC name of 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran (CID 68582770) is 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran.
What is the SMILES notation for 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran?
The canonical SMILES for 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran is C1=CCC(CSC2C=CC=CO2)C=C1.
What is the InChIKey of 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran?
The InChIKey is OSEXCVKATAZWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-6,8-9,11-12H,7,10H2.
What are the key properties of 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran?
2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran has a molecular weight of 206.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)-2H-pyran is sourced from PubChem (CID 68582770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).