S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H13F2NO3S — CID 170822007

IUPACS-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(N)ccc(F)c1F
InChIInChI=1S/C11H13F2NO3S/c1-5(15)18-4-8(16)11(17)9-7(14)3-2-6(12)10(9)13/h2-3,8,11,16-17H,4,14H2,1H3
InChIKeyUNGRARSOTWIDPK-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.22
Rot. Bonds4

About S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822007) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822007
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC NameS-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(N)ccc(F)c1F
InChIInChI=1S/C11H13F2NO3S/c1-5(15)18-4-8(16)11(17)9-7(14)3-2-6(12)10(9)13/h2-3,8,11,16-17H,4,14H2,1H3
InChIKeyUNGRARSOTWIDPK-UHFFFAOYSA-N
XLogP1.22
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
N-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830131
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821645
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822583
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822007) is S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1c(N)ccc(F)c1F.
What is the InChIKey of S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is UNGRARSOTWIDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c1-5(15)18-4-8(16)11(17)9-7(14)3-2-6(12)10(9)13/h2-3,8,11,16-17H,4,14H2,1H3.
What are the key properties of S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 277.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).