S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate

C13H14ClNO3S2 — CID 171876112

IUPACS-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C13H14ClNO3S2/c1-7(16)19-5-4-10(17)12(18)8-2-3-9-11(6-8)20-13(14)15-9/h2-3,6,10,12,17-18H,4-5H2,1H3
InChIKeyKFFUZNWRSODHTE-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.01
Rot. Bonds5

About S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876112) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876112
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC NameS-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C13H14ClNO3S2/c1-7(16)19-5-4-10(17)12(18)8-2-3-9-11(6-8)20-13(14)15-9/h2-3,6,10,12,17-18H,4-5H2,1H3
InChIKeyKFFUZNWRSODHTE-UHFFFAOYSA-N
XLogP3.01
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-1,3-benzothiazol-6-yl)butane-1,2,4-triol
CID 171872528
S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876651
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
CID 171876740
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile
CID 171870458
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171876112) is S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is KFFUZNWRSODHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c1-7(16)19-5-4-10(17)12(18)8-2-3-9-11(6-8)20-13(14)15-9/h2-3,6,10,12,17-18H,4-5H2,1H3.
What are the key properties of S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 331.85 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).