2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione

C19H22O2S — CID 90253255

IUPAC2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(CCS)CC2=O)c(C)c1
InChIInChI=1S/C19H22O2S/c1-4-5-14-8-12(2)18(13(3)9-14)19-16(20)10-15(6-7-22)11-17(19)21/h8-9,15,19,22H,6-7,10-11H2,1-3H3
InChIKeyIRHUUESWBRTTNT-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.63
Rot. Bonds3

About 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione

2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione (PubChem CID 90253255) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione
PubChem CID90253255
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(CCS)CC2=O)c(C)c1
InChIInChI=1S/C19H22O2S/c1-4-5-14-8-12(2)18(13(3)9-14)19-16(20)10-15(6-7-22)11-17(19)21/h8-9,15,19,22H,6-7,10-11H2,1-3H3
InChIKeyIRHUUESWBRTTNT-UHFFFAOYSA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione (CID 90253255) is 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione is CC#Cc1cc(C)c(C2C(=O)CC(CCS)CC2=O)c(C)c1.
What is the InChIKey of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione?
The InChIKey is IRHUUESWBRTTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-4-5-14-8-12(2)18(13(3)9-14)19-16(20)10-15(6-7-22)11-17(19)21/h8-9,15,19,22H,6-7,10-11H2,1-3H3.
What are the key properties of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione?
2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione has a molecular weight of 314.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(2-sulfanylethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90253255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).