5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one

C13H22O2S — CID 145199392

IUPAC5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one
SMILESCCSC(C)CC1CC(=O)C(C)=C(CO)C1
InChIInChI=1S/C13H22O2S/c1-4-16-9(2)5-11-6-12(8-14)10(3)13(15)7-11/h9,11,14H,4-8H2,1-3H3
InChIKeyAPSQFHXGWZNKGM-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.81
Rot. Bonds5

About 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one

5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one (PubChem CID 145199392) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one
PubChem CID145199392
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one
SMILESCCSC(C)CC1CC(=O)C(C)=C(CO)C1
InChIInChI=1S/C13H22O2S/c1-4-16-9(2)5-11-6-12(8-14)10(3)13(15)7-11/h9,11,14H,4-8H2,1-3H3
InChIKeyAPSQFHXGWZNKGM-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one (CID 145199392) is 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one is CCSC(C)CC1CC(=O)C(C)=C(CO)C1.
What is the InChIKey of 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is APSQFHXGWZNKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-4-16-9(2)5-11-6-12(8-14)10(3)13(15)7-11/h9,11,14H,4-8H2,1-3H3.
What are the key properties of 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one?
5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 242.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 145199392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).