3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol

C13H16N2O3S2 — CID 75509114

IUPAC3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol
SMILESCC(O)C(C)S(=O)(=O)Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C13H16N2O3S2/c1-9(16)10(2)20(17,18)8-12-14-15-13(19-12)11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3
InChIKeyXWYKVIVHGPRPLO-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.89
Rot. Bonds5

About 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol

3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol (PubChem CID 75509114) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol.

Molecular Properties

Compound Name3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol
PubChem CID75509114
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol
SMILESCC(O)C(C)S(=O)(=O)Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C13H16N2O3S2/c1-9(16)10(2)20(17,18)8-12-14-15-13(19-12)11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3
InChIKeyXWYKVIVHGPRPLO-UHFFFAOYSA-N
XLogP1.89
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol?
The IUPAC name of 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol (CID 75509114) is 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol.
What is the SMILES notation for 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol?
The canonical SMILES for 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol is CC(O)C(C)S(=O)(=O)Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol?
The InChIKey is XWYKVIVHGPRPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-9(16)10(2)20(17,18)8-12-14-15-13(19-12)11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3.
What are the key properties of 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol?
3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol has a molecular weight of 312.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]butan-2-ol is sourced from PubChem (CID 75509114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).