(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate

C17H17ClO3S — CID 138676139

IUPAC(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
SMILESCOc1c(COC(C)=O)cc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C17H17ClO3S/c1-12(19)21-10-14-8-15(18)9-16(17(14)20-2)22-11-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKeyHTIKTAIFAIHVCL-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.70
Rot. Bonds6

About (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate

(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate (PubChem CID 138676139) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate.

Molecular Properties

Compound Name(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
PubChem CID138676139
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate
SMILESCOc1c(COC(C)=O)cc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C17H17ClO3S/c1-12(19)21-10-14-8-15(18)9-16(17(14)20-2)22-11-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKeyHTIKTAIFAIHVCL-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Chloro-2-methoxyphenyl)methyl 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944532
Methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
Methyl 2-[(5-chloro-2-methoxyphenyl)-phenylmethyl]sulfanylacetate
CID 23397310
Ethyl 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 57882831
4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
CID 58534107
CID 58534115
CID 58534115
2-[2-[2-(1-Carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid
CID 70583719
4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
CID 70657653
[4-Chloro-2-[2-(4-chlorophenyl)ethyl]-6-phenylsulfanylphenyl] formate
CID 87931591
[4-Chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate
CID 90952411
[8-Benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520497
(7-Benzylsulfanyl-5-chloro-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 138675736

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate?
The IUPAC name of (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate (CID 138676139) is (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate.
What is the SMILES notation for (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate?
The canonical SMILES for (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate is COc1c(COC(C)=O)cc(Cl)cc1SCc1ccccc1.
What is the InChIKey of (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate?
The InChIKey is HTIKTAIFAIHVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-12(19)21-10-14-8-15(18)9-16(17(14)20-2)22-11-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3.
What are the key properties of (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate?
(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate has a molecular weight of 336.84 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methyl acetate is sourced from PubChem (CID 138676139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).