2-(1,3,2-benzodithiazol-2-yl)ethanol

C8H9NOS2 — CID 10397874

IUPAC2-(1,3,2-benzodithiazol-2-yl)ethanol
SMILESOCCN1Sc2ccccc2S1
InChIInChI=1S/C8H9NOS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,10H,5-6H2
InChIKeyXEROJKGSDBFKQR-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.01
Rot. Bonds2

About 2-(1,3,2-benzodithiazol-2-yl)ethanol

2-(1,3,2-benzodithiazol-2-yl)ethanol (PubChem CID 10397874) has the molecular formula C8H9NOS2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-(1,3,2-benzodithiazol-2-yl)ethanol.

Molecular Properties

Compound Name2-(1,3,2-benzodithiazol-2-yl)ethanol
PubChem CID10397874
Molecular FormulaC8H9NOS2
Molecular Weight199.30 g/mol
Exact Mass199.01
IUPAC Name2-(1,3,2-benzodithiazol-2-yl)ethanol
SMILESOCCN1Sc2ccccc2S1
InChIInChI=1S/C8H9NOS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,10H,5-6H2
InChIKeyXEROJKGSDBFKQR-UHFFFAOYSA-N
XLogP2.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol
CID 10968639
2-(2,4-dihydro-1,3-benzothiazin-3-yl)ethanol
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2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
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(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
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2-(2,5-diphenylpyrrol-1-yl)ethanol
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2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
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2-[4-(2-carbazol-9-ylethyl)piperazin-1-yl]ethanol
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2-[4-[(3E)-3-(2-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 20839001
2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
1H-pyrrole;thianthrene
CID 175267663

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,2-benzodithiazol-2-yl)ethanol?
The IUPAC name of 2-(1,3,2-benzodithiazol-2-yl)ethanol (CID 10397874) is 2-(1,3,2-benzodithiazol-2-yl)ethanol.
What is the SMILES notation for 2-(1,3,2-benzodithiazol-2-yl)ethanol?
The canonical SMILES for 2-(1,3,2-benzodithiazol-2-yl)ethanol is OCCN1Sc2ccccc2S1.
What is the InChIKey of 2-(1,3,2-benzodithiazol-2-yl)ethanol?
The InChIKey is XEROJKGSDBFKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,10H,5-6H2.
What are the key properties of 2-(1,3,2-benzodithiazol-2-yl)ethanol?
2-(1,3,2-benzodithiazol-2-yl)ethanol has a molecular weight of 199.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,2-benzodithiazol-2-yl)ethanol is sourced from PubChem (CID 10397874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).