(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol

C14H17FN2O3S — CID 97221137

IUPAC(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
SMILESCc1ccc(-c2noc([C@H](C)SC[C@@H](O)CO)n2)cc1F
InChIInChI=1S/C14H17FN2O3S/c1-8-3-4-10(5-12(8)15)13-16-14(20-17-13)9(2)21-7-11(19)6-18/h3-5,9,11,18-19H,6-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyPNDBQOYMTBOAGO-ONGXEEELSA-N
MW312.37 g/mol
LogP2.33
Rot. Bonds6

About (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol

(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol (PubChem CID 97221137) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
PubChem CID97221137
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
SMILESCc1ccc(-c2noc([C@H](C)SC[C@@H](O)CO)n2)cc1F
InChIInChI=1S/C14H17FN2O3S/c1-8-3-4-10(5-12(8)15)13-16-14(20-17-13)9(2)21-7-11(19)6-18/h3-5,9,11,18-19H,6-7H2,1-2H3/t9-,11-/m0/s1
InChIKeyPNDBQOYMTBOAGO-ONGXEEELSA-N
XLogP2.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
3-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfonyl]-2-methylpropan-1-ol
CID 111469817
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
3-(3-fluoro-4-methylphenyl)-5-[1-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 46516626
2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46516289

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol?
The IUPAC name of (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol (CID 97221137) is (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol?
The canonical SMILES for (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol is Cc1ccc(-c2noc([C@H](C)SC[C@@H](O)CO)n2)cc1F.
What is the InChIKey of (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol?
The InChIKey is PNDBQOYMTBOAGO-ONGXEEELSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-8-3-4-10(5-12(8)15)13-16-14(20-17-13)9(2)21-7-11(19)6-18/h3-5,9,11,18-19H,6-7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol?
(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol has a molecular weight of 312.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 97221137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).