1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone

C10H16O2S — CID 90697675

IUPAC1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=C(C)C=C(S(C)(C)O)C1
InChIInChI=1S/C10H16O2S/c1-7-5-9(13(3,4)12)6-10(7)8(2)11/h5,12H,6H2,1-4H3
InChIKeyKYTGORRQBIHFNC-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.72
Rot. Bonds2

About 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone

1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone (PubChem CID 90697675) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone
PubChem CID90697675
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=C(C)C=C(S(C)(C)O)C1
InChIInChI=1S/C10H16O2S/c1-7-5-9(13(3,4)12)6-10(7)8(2)11/h5,12H,6H2,1-4H3
InChIKeyKYTGORRQBIHFNC-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone (CID 90697675) is 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone is CC(=O)C1=C(C)C=C(S(C)(C)O)C1.
What is the InChIKey of 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone?
The InChIKey is KYTGORRQBIHFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-7-5-9(13(3,4)12)6-10(7)8(2)11/h5,12H,6H2,1-4H3.
What are the key properties of 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone?
1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone has a molecular weight of 200.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 90697675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).