2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

C11H16O2S — CID 141019726

IUPAC2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESO=C1CC(C2CCCSC2)CC=C1O
InChIInChI=1S/C11H16O2S/c12-10-4-3-8(6-11(10)13)9-2-1-5-14-7-9/h4,8-9,12H,1-3,5-7H2
InChIKeyMPCRIAYJHKQKLP-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.55
Rot. Bonds1

About 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (PubChem CID 141019726) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
PubChem CID141019726
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESO=C1CC(C2CCCSC2)CC=C1O
InChIInChI=1S/C11H16O2S/c12-10-4-3-8(6-11(10)13)9-2-1-5-14-7-9/h4,8-9,12H,1-3,5-7H2
InChIKeyMPCRIAYJHKQKLP-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (CID 141019726) is 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is O=C1CC(C2CCCSC2)CC=C1O.
What is the InChIKey of 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The InChIKey is MPCRIAYJHKQKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c12-10-4-3-8(6-11(10)13)9-2-1-5-14-7-9/h4,8-9,12H,1-3,5-7H2.
What are the key properties of 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one has a molecular weight of 212.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 141019726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).