(3-chloro-4-methylsulfanylphenyl)methyl acetate

C10H11ClO2S — CID 24820752

IUPAC(3-chloro-4-methylsulfanylphenyl)methyl acetate
SMILESCSc1ccc(COC(C)=O)cc1Cl
InChIInChI=1S/C10H11ClO2S/c1-7(12)13-6-8-3-4-10(14-2)9(11)5-8/h3-5H,6H2,1-2H3
InChIKeyURGFYUOSBLWSLS-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.12
Rot. Bonds3

About (3-chloro-4-methylsulfanylphenyl)methyl acetate

(3-chloro-4-methylsulfanylphenyl)methyl acetate (PubChem CID 24820752) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is (3-chloro-4-methylsulfanylphenyl)methyl acetate.

Molecular Properties

Compound Name(3-chloro-4-methylsulfanylphenyl)methyl acetate
PubChem CID24820752
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name(3-chloro-4-methylsulfanylphenyl)methyl acetate
SMILESCSc1ccc(COC(C)=O)cc1Cl
InChIInChI=1S/C10H11ClO2S/c1-7(12)13-6-8-3-4-10(14-2)9(11)5-8/h3-5H,6H2,1-2H3
InChIKeyURGFYUOSBLWSLS-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
2-(3-chloro-4-methylsulfanylphenyl)ethanamine
CID 81159751
(3,5-dichloro-4-hydroxyphenyl)methyl acetate;ethane
CID 154694821
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
[4-chloro-3-(methoxymethoxy)phenyl]methyl acetate
CID 23074357
(4-fluorophenyl)methyl acetate
CID 14793785
(4-amino-3-chlorophenyl)methyl carbamate
CID 175211951
(3,4-dichlorophenyl)methyl 3-oxobutanoate
CID 3303006
[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate
CID 146606751
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylsulfanylphenyl)methyl acetate?
The IUPAC name of (3-chloro-4-methylsulfanylphenyl)methyl acetate (CID 24820752) is (3-chloro-4-methylsulfanylphenyl)methyl acetate.
What is the SMILES notation for (3-chloro-4-methylsulfanylphenyl)methyl acetate?
The canonical SMILES for (3-chloro-4-methylsulfanylphenyl)methyl acetate is CSc1ccc(COC(C)=O)cc1Cl.
What is the InChIKey of (3-chloro-4-methylsulfanylphenyl)methyl acetate?
The InChIKey is URGFYUOSBLWSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-7(12)13-6-8-3-4-10(14-2)9(11)5-8/h3-5H,6H2,1-2H3.
What are the key properties of (3-chloro-4-methylsulfanylphenyl)methyl acetate?
(3-chloro-4-methylsulfanylphenyl)methyl acetate has a molecular weight of 230.72 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylsulfanylphenyl)methyl acetate is sourced from PubChem (CID 24820752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).