(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol

C15H12FNO2S — CID 78951937

IUPAC(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(Sc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C15H12FNO2S/c1-9(18)10-6-7-14(11(16)8-10)20-15-17-12-4-2-3-5-13(12)19-15/h2-9,18H,1H3/t9-/m0/s1
InChIKeyYSQCUVIFOPYXJZ-VIFPVBQESA-N
MW289.33 g/mol
LogP4.17
Rot. Bonds3

About (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol

(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol (PubChem CID 78951937) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
PubChem CID78951937
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(Sc2nc3ccccc3o2)c(F)c1
InChIInChI=1S/C15H12FNO2S/c1-9(18)10-6-7-14(11(16)8-10)20-15-17-12-4-2-3-5-13(12)19-15/h2-9,18H,1H3/t9-/m0/s1
InChIKeyYSQCUVIFOPYXJZ-VIFPVBQESA-N
XLogP4.17
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-({2-[(2-Fluorophenyl)oxy]ethyl}sulfanyl)-1,3-benzoxazole
CID 2256886
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
1-[3-(1,3-Benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 707179
1-[(1,3-Benzoxazol-2-ylthio)methyl]-2-(methylthio)cyclohexanol
CID 2942944
Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate
CID 977836
4-[(1,3-Benzoxazol-2-ylthio)methyl]benzoic acid
CID 585642
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-phenylethanone
CID 684504
2-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]benzoic acid
CID 3845617
(2E)-3-benzoxazol-2-ylthio-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5713186
2-{[2-(1,3-Benzoxazol-2-ylthio)ethyl]thio}benzoic acid
CID 2268780
2-{[2-(Benzylsulfonyl)ethyl]thio}-1,3-benzoxazole
CID 894278
3-Benzoxazol-2-ylthio-5,5-dimethylcyclohex-2-en-1-one
CID 2817351

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol (CID 78951937) is (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol is C[C@H](O)c1ccc(Sc2nc3ccccc3o2)c(F)c1.
What is the InChIKey of (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol?
The InChIKey is YSQCUVIFOPYXJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-9(18)10-6-7-14(11(16)8-10)20-15-17-12-4-2-3-5-13(12)19-15/h2-9,18H,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol?
(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol has a molecular weight of 289.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol is sourced from PubChem (CID 78951937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).