3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol

C11H13NOS2 — CID 66009891

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS2/c1-8(6-13)7-14-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3
InChIKeyVJVBHPPJOVUXFF-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.02
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol (PubChem CID 66009891) has the molecular formula C11H13NOS2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
PubChem CID66009891
Molecular FormulaC11H13NOS2
Molecular Weight239.36 g/mol
Exact Mass239.04
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS2/c1-8(6-13)7-14-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3
InChIKeyVJVBHPPJOVUXFF-UHFFFAOYSA-N
XLogP3.02
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
4-(1,3-benzothiazol-2-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 64898227
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 5017341
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol (CID 66009891) is 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol is CC(CO)CSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is VJVBHPPJOVUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c1-8(6-13)7-14-11-12-9-4-2-3-5-10(9)15-11/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol?
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 239.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol is sourced from PubChem (CID 66009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).