1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol

C11H13NO2S2 — CID 171874259

IUPAC1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc2ncsc2c1
InChIInChI=1S/C11H13NO2S2/c13-9(3-4-15)11(14)7-1-2-8-10(5-7)16-6-12-8/h1-2,5-6,9,11,13-15H,3-4H2
InChIKeyBWTNDCAGALKLJJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.01
Rot. Bonds4

About 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol

1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874259) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol
PubChem CID171874259
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc2ncsc2c1
InChIInChI=1S/C11H13NO2S2/c13-9(3-4-15)11(14)7-1-2-8-10(5-7)16-6-12-8/h1-2,5-6,9,11,13-15H,3-4H2
InChIKeyBWTNDCAGALKLJJ-UHFFFAOYSA-N
XLogP2.01
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-6-yl)ethanol
CID 19045355
tert-butyl N-[3-(1,3-benzothiazol-6-yl)-2,3-dihydroxypropyl]carbamate
CID 170832282
1-(1,3-benzothiazol-6-yl)ethanethiol
CID 167025072
1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
CID 171873865
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
CID 171874310
1-(1,3-benzothiazol-6-yloxy)propan-2-ol
CID 82189802
1,3-benzothiazole;2-sulfanylethanol
CID 175101345
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
CID 171874969

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol (CID 171874259) is 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol?
The InChIKey is BWTNDCAGALKLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c13-9(3-4-15)11(14)7-1-2-8-10(5-7)16-6-12-8/h1-2,5-6,9,11,13-15H,3-4H2.
What are the key properties of 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol?
1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol has a molecular weight of 255.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).