(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol

C12H13NOS — CID 10856987

IUPAC(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
SMILESC=C[C@@H](C)[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NOS/c1-3-8(2)11(14)12-13-9-6-4-5-7-10(9)15-12/h3-8,11,14H,1H2,2H3/t8-,11+/m1/s1
InChIKeyCROWMXUSAIMMRU-KCJUWKMLSA-N
MW219.31 g/mol
LogP3.15
Rot. Bonds3

About (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol

(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol (PubChem CID 10856987) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
PubChem CID10856987
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
SMILESC=C[C@@H](C)[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C12H13NOS/c1-3-8(2)11(14)12-13-9-6-4-5-7-10(9)15-12/h3-8,11,14H,1H2,2H3/t8-,11+/m1/s1
InChIKeyCROWMXUSAIMMRU-KCJUWKMLSA-N
XLogP3.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
1-(1,3-benzothiazol-2-yl)prop-2-en-1-amine
CID 67137210
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 102101330
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol?
The IUPAC name of (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol (CID 10856987) is (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol is C=C[C@@H](C)[C@H](O)c1nc2ccccc2s1.
What is the InChIKey of (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol?
The InChIKey is CROWMXUSAIMMRU-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-8(2)11(14)12-13-9-6-4-5-7-10(9)15-12/h3-8,11,14H,1H2,2H3/t8-,11+/m1/s1.
What are the key properties of (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol?
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol has a molecular weight of 219.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 10856987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).