1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone

C16H23ClO2S — CID 82053373

IUPAC1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(=O)CSCCC
InChIInChI=1S/C16H23ClO2S/c1-5-7-19-14-9-11(3)16(17)12(4)15(14)13(18)10-20-8-6-2/h9H,5-8,10H2,1-4H3
InChIKeyWBZIRGIOVQRYNY-UHFFFAOYSA-N
MW314.88 g/mol
LogP5.07
Rot. Bonds8

About 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone

1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone (PubChem CID 82053373) has the molecular formula C16H23ClO2S and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
PubChem CID82053373
Molecular FormulaC16H23ClO2S
Molecular Weight314.88 g/mol
Exact Mass314.11
IUPAC Name1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(=O)CSCCC
InChIInChI=1S/C16H23ClO2S/c1-5-7-19-14-9-11(3)16(17)12(4)15(14)13(18)10-20-8-6-2/h9H,5-8,10H2,1-4H3
InChIKeyWBZIRGIOVQRYNY-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.88
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-piperidin-1-ylethanone
CID 82053366
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
CID 83958664
(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
CID 83958665
(3-chloro-2,4-dimethyl-6-propoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82553105
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82053390
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone (CID 82053373) is 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone is CCCOc1cc(C)c(Cl)c(C)c1C(=O)CSCCC.
What is the InChIKey of 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone?
The InChIKey is WBZIRGIOVQRYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2S/c1-5-7-19-14-9-11(3)16(17)12(4)15(14)13(18)10-20-8-6-2/h9H,5-8,10H2,1-4H3.
What are the key properties of 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone?
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone has a molecular weight of 314.88 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 82053373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).