methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate

C12H15ClO2S — CID 105426799

IUPACmethyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-8(2)16-11-5-4-9(6-10(11)13)7-12(14)15-3/h4-6,8H,7H2,1-3H3
InChIKeyBLAGTKIKQQBDKB-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.56
Rot. Bonds4

About methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate

methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate (PubChem CID 105426799) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
PubChem CID105426799
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-8(2)16-11-5-4-9(6-10(11)13)7-12(14)15-3/h4-6,8H,7H2,1-3H3
InChIKeyBLAGTKIKQQBDKB-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Chloro-4-(methylthio)phenylacetic acid
CID 12067650
Methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
CID 15612088
2-(3-Chlorophenyl)-2-(methylsulfanyl)acetic acid
CID 129989509
(3-Chloro-4-methylsulfanyl-phenyl)-oxo-acetic acid
CID 12067649
Methyl 2-(4-(methylthio)phenyl)acetate
CID 12067662
2-(3-Chloro-4-(methylsulfonyl)phenyl)acetic acid
CID 21959046
2-(3-Chloro-4-methanesulfonyl-phenyl)-3-cyclopentyl-propionic acid methyl ester
CID 54447124
(alphaR)-3-Chloro-4-(methylthio)-alpha-[[(1R)-3-oxocyclopentyl]methyl]benzeneacetic acid
CID 66559576
(-)-methyl (R)-2-(3-chloro-4-(methylsulfonyl)phenyl)-3-cyclopentylpropanoate
CID 134820858
methyl (2R)-2-(3-chloro-4-(methylsulfonyl)phenyl)-3-(3-oxocyclopentyl)propanoate
CID 134820880
2-[3-Chloro-4-(trifluoromethylsulfanyl)phenyl]-3-methylbutanoic acid
CID 20487664
Ethyl 2-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]acetate
CID 54038790

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate (CID 105426799) is methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate is COC(=O)Cc1ccc(SC(C)C)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate?
The InChIKey is BLAGTKIKQQBDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-8(2)16-11-5-4-9(6-10(11)13)7-12(14)15-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate?
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate has a molecular weight of 258.77 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate is sourced from PubChem (CID 105426799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).