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

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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).