4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol

C17H17NO3S — CID 23928188

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
SMILESOC(CSc1nc2ccccc2o1)CC(O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-13(10-15(20)12-6-2-1-3-7-12)11-22-17-18-14-8-4-5-9-16(14)21-17/h1-9,13,15,19-20H,10-11H2
InChIKeyDZHXWYNFMTVAEB-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.40
Rot. Bonds6

About 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol

4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol (PubChem CID 23928188) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
PubChem CID23928188
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
SMILESOC(CSc1nc2ccccc2o1)CC(O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-13(10-15(20)12-6-2-1-3-7-12)11-22-17-18-14-8-4-5-9-16(14)21-17/h1-9,13,15,19-20H,10-11H2
InChIKeyDZHXWYNFMTVAEB-UHFFFAOYSA-N
XLogP3.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
CID 64650346
4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol
CID 64928930
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
CID 70495241
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol (CID 23928188) is 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol is OC(CSc1nc2ccccc2o1)CC(O)c1ccccc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol?
The InChIKey is DZHXWYNFMTVAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-13(10-15(20)12-6-2-1-3-7-12)11-22-17-18-14-8-4-5-9-16(14)21-17/h1-9,13,15,19-20H,10-11H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol?
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol has a molecular weight of 315.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol is sourced from PubChem (CID 23928188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).