(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol

C17H17NOS — CID 46947061

IUPAC(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
SMILESCc1ccc([C@](C)(O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C17H17NOS/c1-11-8-9-13(12(2)10-11)17(3,19)16-18-14-6-4-5-7-15(14)20-16/h4-10,19H,1-3H3/t17-/m0/s1
InChIKeyIGSZVEPQZANNAB-KRWDZBQOSA-N
MW283.40 g/mol
LogP4.17
Rot. Bonds2

About (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol

(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol (PubChem CID 46947061) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
PubChem CID46947061
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
SMILESCc1ccc([C@](C)(O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C17H17NOS/c1-11-8-9-13(12(2)10-11)17(3,19)16-18-14-6-4-5-7-15(14)20-16/h4-10,19H,1-3H3/t17-/m0/s1
InChIKeyIGSZVEPQZANNAB-KRWDZBQOSA-N
XLogP4.17
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol?
The IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol (CID 46947061) is (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol.
What is the SMILES notation for (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol?
The canonical SMILES for (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol is Cc1ccc([C@](C)(O)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol?
The InChIKey is IGSZVEPQZANNAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NOS/c1-11-8-9-13(12(2)10-11)17(3,19)16-18-14-6-4-5-7-15(14)20-16/h4-10,19H,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol?
(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol has a molecular weight of 283.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol is sourced from PubChem (CID 46947061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).