2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol

C17H26N2O2S — CID 175177719

IUPAC2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol
SMILESCCC(C)SC(C)CC.OC(c1ccccc1)c1nnco1
InChIInChI=1S/C9H8N2O2.C8H18S/c12-8(9-11-10-6-13-9)7-4-2-1-3-5-7;1-5-7(3)9-8(4)6-2/h1-6,8,12H;7-8H,5-6H2,1-4H3
InChIKeyLBDQYBVFJYMGCM-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.47
Rot. Bonds6

About 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol

2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol (PubChem CID 175177719) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol.

Molecular Properties

Compound Name2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol
PubChem CID175177719
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol
SMILESCCC(C)SC(C)CC.OC(c1ccccc1)c1nnco1
InChIInChI=1S/C9H8N2O2.C8H18S/c12-8(9-11-10-6-13-9)7-4-2-1-3-5-7;1-5-7(3)9-8(4)6-2/h1-6,8,12H;7-8H,5-6H2,1-4H3
InChIKeyLBDQYBVFJYMGCM-UHFFFAOYSA-N
XLogP4.47
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol?
The IUPAC name of 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol (CID 175177719) is 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol.
What is the SMILES notation for 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol?
The canonical SMILES for 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol is CCC(C)SC(C)CC.OC(c1ccccc1)c1nnco1.
What is the InChIKey of 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol?
The InChIKey is LBDQYBVFJYMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C8H18S/c12-8(9-11-10-6-13-9)7-4-2-1-3-5-7;1-5-7(3)9-8(4)6-2/h1-6,8,12H;7-8H,5-6H2,1-4H3.
What are the key properties of 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol?
2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol has a molecular weight of 322.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanylbutane;1,3,4-oxadiazol-2-yl(phenyl)methanol is sourced from PubChem (CID 175177719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).