S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate

C10H11ClFNO2S — CID 88655773

IUPACS-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate
SMILESCSC(=O)C(O)Cc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2S/c1-16-10(15)9(14)3-5-2-8(13)7(12)4-6(5)11/h2,4,9,14H,3,13H2,1H3
InChIKeyOJQSXXPRMQFALT-UHFFFAOYSA-N
MW263.72 g/mol
LogP1.85
Rot. Bonds3

About S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate

S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate (PubChem CID 88655773) has the molecular formula C10H11ClFNO2S and a molecular weight of 263.72 g/mol. Its IUPAC name is S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate.

Molecular Properties

Compound NameS-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate
PubChem CID88655773
Molecular FormulaC10H11ClFNO2S
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC NameS-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate
SMILESCSC(=O)C(O)Cc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2S/c1-16-10(15)9(14)3-5-2-8(13)7(12)4-6(5)11/h2,4,9,14H,3,13H2,1H3
InChIKeyOJQSXXPRMQFALT-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
CID 22073030
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985232
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
methyl 3-(2-chloro-3-fluorophenyl)-2-hydroxypropanoate
CID 112653100
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
4-chloro-5-(2-chloroprop-2-enylsulfanyl)-2-fluoroaniline
CID 19806972
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
5-amino-2-chloro-4-fluoro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 61112854
1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021855

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate?
The IUPAC name of S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate (CID 88655773) is S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate.
What is the SMILES notation for S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate?
The canonical SMILES for S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate is CSC(=O)C(O)Cc1cc(N)c(F)cc1Cl.
What is the InChIKey of S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate?
The InChIKey is OJQSXXPRMQFALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S/c1-16-10(15)9(14)3-5-2-8(13)7(12)4-6(5)11/h2,4,9,14H,3,13H2,1H3.
What are the key properties of S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate?
S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate has a molecular weight of 263.72 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2-hydroxypropanethioate is sourced from PubChem (CID 88655773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).