methyl 2-(4-chlorosulfanylphenyl)acetate

C9H9ClO2S — CID 143520088

IUPACmethyl 2-(4-chlorosulfanylphenyl)acetate
SMILESCOC(=O)Cc1ccc(SCl)cc1
InChIInChI=1S/C9H9ClO2S/c1-12-9(11)6-7-2-4-8(13-10)5-3-7/h2-5H,6H2,1H3
InChIKeyKVPVGHKCICMFBB-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-(4-chlorosulfanylphenyl)acetate

methyl 2-(4-chlorosulfanylphenyl)acetate (PubChem CID 143520088) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is methyl 2-(4-chlorosulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorosulfanylphenyl)acetate
PubChem CID143520088
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Namemethyl 2-(4-chlorosulfanylphenyl)acetate
SMILESCOC(=O)Cc1ccc(SCl)cc1
InChIInChI=1S/C9H9ClO2S/c1-12-9(11)6-7-2-4-8(13-10)5-3-7/h2-5H,6H2,1H3
InChIKeyKVPVGHKCICMFBB-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
CID 172801156
CID 172801156
methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorosulfanylphenyl)acetate?
The IUPAC name of methyl 2-(4-chlorosulfanylphenyl)acetate (CID 143520088) is methyl 2-(4-chlorosulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-chlorosulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(4-chlorosulfanylphenyl)acetate is COC(=O)Cc1ccc(SCl)cc1.
What is the InChIKey of methyl 2-(4-chlorosulfanylphenyl)acetate?
The InChIKey is KVPVGHKCICMFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-12-9(11)6-7-2-4-8(13-10)5-3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-chlorosulfanylphenyl)acetate?
methyl 2-(4-chlorosulfanylphenyl)acetate has a molecular weight of 216.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorosulfanylphenyl)acetate is sourced from PubChem (CID 143520088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).