(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol

C9H14N2O2S — CID 80637584

IUPAC(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESC[C@H](O)c1nc(C2CCCCS2)no1
InChIInChI=1S/C9H14N2O2S/c1-6(12)9-10-8(11-13-9)7-4-2-3-5-14-7/h6-7,12H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeySJLPFSKXKBSPDA-PKPIPKONSA-N
MW214.29 g/mol
LogP2.08
Rot. Bonds2

About (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol

(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 80637584) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID80637584
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESC[C@H](O)c1nc(C2CCCCS2)no1
InChIInChI=1S/C9H14N2O2S/c1-6(12)9-10-8(11-13-9)7-4-2-3-5-14-7/h6-7,12H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeySJLPFSKXKBSPDA-PKPIPKONSA-N
XLogP2.08
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 80637950
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 80620869
2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80620091
5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80638291
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620640
ethyl 3-methyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620100
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620076
(1S)-1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263723
1-[3-(1-methylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115079949
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol (CID 80637584) is (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol is C[C@H](O)c1nc(C2CCCCS2)no1.
What is the InChIKey of (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is SJLPFSKXKBSPDA-PKPIPKONSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(12)9-10-8(11-13-9)7-4-2-3-5-14-7/h6-7,12H,2-5H2,1H3/t6-,7?/m0/s1.
What are the key properties of (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 214.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 80637584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).