2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate

C18H18Cl2O2S — CID 163369029

IUPAC2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1cc(Cl)cc(SCc2ccccc2)c1Cl
InChIInChI=1S/C18H18Cl2O2S/c1-12(21)22-18(2,3)15-9-14(19)10-16(17(15)20)23-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyLHTDDHOBCQTJBN-UHFFFAOYSA-N
MW369.31 g/mol
LogP6.08
Rot. Bonds5

About 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate

2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate (PubChem CID 163369029) has the molecular formula C18H18Cl2O2S and a molecular weight of 369.31 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate
PubChem CID163369029
Molecular FormulaC18H18Cl2O2S
Molecular Weight369.31 g/mol
Exact Mass368.04
IUPAC Name2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1cc(Cl)cc(SCc2ccccc2)c1Cl
InChIInChI=1S/C18H18Cl2O2S/c1-12(21)22-18(2,3)15-9-14(19)10-16(17(15)20)23-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyLHTDDHOBCQTJBN-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate
CID 168914274
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 114863931
tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 138520361
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
(4-benzylsulfanylphenyl) acetate
CID 18982368
N-(2-benzylsulfanyl-4-methylphenyl)acetamide
CID 164681951
1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
CID 171096419
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
tert-butyl N-[1-oxo-3-phenyl-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]propan-2-yl]carbamate
CID 142632496
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate?
The IUPAC name of 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate (CID 163369029) is 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate.
What is the SMILES notation for 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate?
The canonical SMILES for 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate is CC(=O)OC(C)(C)c1cc(Cl)cc(SCc2ccccc2)c1Cl.
What is the InChIKey of 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate?
The InChIKey is LHTDDHOBCQTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2S/c1-12(21)22-18(2,3)15-9-14(19)10-16(17(15)20)23-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate?
2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate has a molecular weight of 369.31 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate is sourced from PubChem (CID 163369029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).