5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione

C24H28ClNO2S — CID 123503869

IUPAC5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ncccc2Cl)CC1=O
InChIInChI=1S/C24H28ClNO2S/c1-4-17-11-15(3)12-18(5-2)22(17)23-20(27)13-16(14-21(23)28)8-10-29-24-19(25)7-6-9-26-24/h6-7,9,11-12,16,23H,4-5,8,10,13-14H2,1-3H3
InChIKeyZRRJYRLCGMGTSV-UHFFFAOYSA-N
MW430.01 g/mol
LogP5.98
Rot. Bonds7

About 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione

5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione (PubChem CID 123503869) has the molecular formula C24H28ClNO2S and a molecular weight of 430.01 g/mol. Its IUPAC name is 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione
PubChem CID123503869
Molecular FormulaC24H28ClNO2S
Molecular Weight430.01 g/mol
Exact Mass429.15
IUPAC Name5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ncccc2Cl)CC1=O
InChIInChI=1S/C24H28ClNO2S/c1-4-17-11-15(3)12-18(5-2)22(17)23-20(27)13-16(14-21(23)28)8-10-29-24-19(25)7-6-9-26-24/h6-7,9,11-12,16,23H,4-5,8,10,13-14H2,1-3H3
InChIKeyZRRJYRLCGMGTSV-UHFFFAOYSA-N
XLogP5.98
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione (CID 123503869) is 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ncccc2Cl)CC1=O.
What is the InChIKey of 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione?
The InChIKey is ZRRJYRLCGMGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2S/c1-4-17-11-15(3)12-18(5-2)22(17)23-20(27)13-16(14-21(23)28)8-10-29-24-19(25)7-6-9-26-24/h6-7,9,11-12,16,23H,4-5,8,10,13-14H2,1-3H3.
What are the key properties of 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione?
5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione has a molecular weight of 430.01 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 123503869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).