(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol

C12H15NO2S — CID 97031002

IUPAC(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol
SMILESC[C@H](CO)CSCc1nc2ccccc2o1
InChIInChI=1S/C12H15NO2S/c1-9(6-14)7-16-8-12-13-10-4-2-3-5-11(10)15-12/h2-5,9,14H,6-8H2,1H3/t9-/m1/s1
InChIKeyULSVZDJLPXLBAX-SECBINFHSA-N
MW237.32 g/mol
LogP2.69
Rot. Bonds5

About (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol

(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol (PubChem CID 97031002) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol
PubChem CID97031002
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol
SMILESC[C@H](CO)CSCc1nc2ccccc2o1
InChIInChI=1S/C12H15NO2S/c1-9(6-14)7-16-8-12-13-10-4-2-3-5-11(10)15-12/h2-5,9,14H,6-8H2,1H3/t9-/m1/s1
InChIKeyULSVZDJLPXLBAX-SECBINFHSA-N
XLogP2.69
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967
(2S)-2-methyl-3-[(4-methylquinazolin-2-yl)methylsulfanyl]propan-1-ol
CID 95968629
2-ethyl-1,3-benzoxazole
CID 23239
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
CID 28934808
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 31903957
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
2-[(4-tert-butylphenyl)methyl]-1,3-benzoxazole
CID 132966346
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol (CID 97031002) is (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol is C[C@H](CO)CSCc1nc2ccccc2o1.
What is the InChIKey of (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is ULSVZDJLPXLBAX-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(6-14)7-16-8-12-13-10-4-2-3-5-11(10)15-12/h2-5,9,14H,6-8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol?
(2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 237.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzoxazol-2-ylmethylsulfanyl)-2-methylpropan-1-ol is sourced from PubChem (CID 97031002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).