(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol

C13H17NOS2 — CID 100985330

IUPAC(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
SMILESCCCC[C@@H](O)CSc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS2/c1-2-3-6-10(15)9-16-13-14-11-7-4-5-8-12(11)17-13/h4-5,7-8,10,15H,2-3,6,9H2,1H3/t10-/m1/s1
InChIKeyAWLTUPDQWNXQGK-SNVBAGLBSA-N
MW267.42 g/mol
LogP3.94
Rot. Bonds6

About (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol (PubChem CID 100985330) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
PubChem CID100985330
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
SMILESCCCC[C@@H](O)CSc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS2/c1-2-3-6-10(15)9-16-13-14-11-7-4-5-8-12(11)17-13/h4-5,7-8,10,15H,2-3,6,9H2,1H3/t10-/m1/s1
InChIKeyAWLTUPDQWNXQGK-SNVBAGLBSA-N
XLogP3.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol (CID 100985330) is (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol is CCCC[C@@H](O)CSc1nc2ccccc2s1.
What is the InChIKey of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol?
The InChIKey is AWLTUPDQWNXQGK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-2-3-6-10(15)9-16-13-14-11-7-4-5-8-12(11)17-13/h4-5,7-8,10,15H,2-3,6,9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol?
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol has a molecular weight of 267.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol is sourced from PubChem (CID 100985330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).