1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone

C16H23ClO2S — CID 82053390

IUPAC1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone
SMILESCc1cc(OC(C)C)c(C(=O)CSC(C)C)c(C)c1Cl
InChIInChI=1S/C16H23ClO2S/c1-9(2)19-14-7-11(5)16(17)12(6)15(14)13(18)8-20-10(3)4/h7,9-10H,8H2,1-6H3
InChIKeyGKTUWRUVUPDBII-UHFFFAOYSA-N
MW314.88 g/mol
LogP5.07
Rot. Bonds6

About 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone

1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone (PubChem CID 82053390) 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-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone
PubChem CID82053390
Molecular FormulaC16H23ClO2S
Molecular Weight314.88 g/mol
Exact Mass314.11
IUPAC Name1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone
SMILESCc1cc(OC(C)C)c(C(=O)CSC(C)C)c(C)c1Cl
InChIInChI=1S/C16H23ClO2S/c1-9(2)19-14-7-11(5)16(17)12(6)15(14)13(18)8-20-10(3)4/h7,9-10H,8H2,1-6H3
InChIKeyGKTUWRUVUPDBII-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)ethanone
CID 82053386
(4-aminophenyl)-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)methanone
CID 82265287
(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-cyclohexylmethanone
CID 82553178
methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553184
ethyl 2-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)acetate
CID 82553188
2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
CID 82266293
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
CID 82053373
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193413
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-piperidin-1-ylethanone
CID 82053366
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
1-(4-ethoxy-2,3-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 82053698
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone (CID 82053390) is 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone is Cc1cc(OC(C)C)c(C(=O)CSC(C)C)c(C)c1Cl.
What is the InChIKey of 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone?
The InChIKey is GKTUWRUVUPDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2S/c1-9(2)19-14-7-11(5)16(17)12(6)15(14)13(18)8-20-10(3)4/h7,9-10H,8H2,1-6H3.
What are the key properties of 1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone?
1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone has a molecular weight of 314.88 g/mol, XLogP of 5.07, 6 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-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 82053390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).