2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine

C11H12OS — CID 90732158

IUPAC2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
SMILESC1=CCCC(CC2=CSC=CO2)=C1
InChIInChI=1S/C11H12OS/c1-2-4-10(5-3-1)8-11-9-13-7-6-12-11/h1-2,4,6-7,9H,3,5,8H2
InChIKeyCEXKQVCYEYPPJZ-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.73
Rot. Bonds2

About 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine

2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine (PubChem CID 90732158) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
PubChem CID90732158
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
SMILESC1=CCCC(CC2=CSC=CO2)=C1
InChIInChI=1S/C11H12OS/c1-2-4-10(5-3-1)8-11-9-13-7-6-12-11/h1-2,4,6-7,9H,3,5,8H2
InChIKeyCEXKQVCYEYPPJZ-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91131453
5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde
CID 90911657
bis[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91584549
2-[2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethenyl]pyridine
CID 91182237
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
N-[2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethyl]acetamide
CID 91483129
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
CID 90898057
2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
CID 130391018
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylcyclohexa-1,3-diene
CID 163751542
6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid
CID 91440135
1-(chloromethoxymethyl)cyclohexa-1,3-diene
CID 90055907
O-(cyclohexa-1,3-dien-1-ylmethyl)hydroxylamine
CID 142053932

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine (CID 90732158) is 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine is C1=CCCC(CC2=CSC=CO2)=C1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine?
The InChIKey is CEXKQVCYEYPPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-4-10(5-3-1)8-11-9-13-7-6-12-11/h1-2,4,6-7,9H,3,5,8H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine?
2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine has a molecular weight of 192.28 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine is sourced from PubChem (CID 90732158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).